Metabolite Bis-(p-hydroxyphenyl)-pyridyl-2-methane

Name

Bis-(p-hydroxyphenyl)-pyridyl-2-methane

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 277.323
Monoisotopic: 277.110278727

Chemical Formula

C₁₈H₁₅NO₂

InChI Key

LJROKJGQSPMTKB-UHFFFAOYSA-N

InChI

InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H

IUPAC Name

4-[(4-hydroxyphenyl)(pyridin-2-yl)methyl]phenol

SMILES

OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C1=CC=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-3368eb24927d5ce936fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-15cff158b94f889f6e2a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-831872700a082de3bfb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9270000000-1fe212351b3aef2c88f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ac1-0900000000-71e3f2d484373a5292d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l7-4890000000-1d9ee52edddc03454dfe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-3368eb24927d5ce936fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-15cff158b94f889f6e2a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-831872700a082de3bfb4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9270000000-1fe212351b3aef2c88f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ac1-0900000000-71e3f2d484373a5292d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l7-4890000000-1d9ee52edddc03454dfe
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.825448	predicted	DarkChem Lite v0.1.0
[M-H]-	180.825448	predicted	DarkChem Lite v0.1.0
[M-H]-	164.11697	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.658248	predicted	DarkChem Lite v0.1.0
[M+H]+	181.658248	predicted	DarkChem Lite v0.1.0
[M+H]+	166.47499	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.093948	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.093948	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.56813	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 62268
ChEMBL: CHEMBL3544537
ZINC: ZINC000005224913

Predicted Properties

Property	Value	Source
Water Solubility	0.0657 mg/mL	ALOGPS
logP	3.36	ALOGPS
logP	3.79	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.57	Chemaxon
pKa (Strongest Basic)	4.09	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	53.35 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	81.85 m³·mol^-1	Chemaxon
Polarizability	29.86 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Bis-(p-hydroxyphenyl)-pyridyl-2-methane

Structure for Bis-(p-hydroxyphenyl)-pyridyl-2-methane

Collision Cross Sections (CCS)