4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol

C18H15NO2 — CID 46901610

IUPAC4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
InChIInChI=1S/C18H15NO2/c20-17-6-5-16(12-18(17)21)15-3-1-13(2-4-15)11-14-7-9-19-10-8-14/h1-10,12,20-21H,11H2
InChIKeyKOYRCBKCALKGKO-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.75
Rot. Bonds3

About 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol

4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol (PubChem CID 46901610) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol
PubChem CID46901610
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol
SMILESOc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
InChIInChI=1S/C18H15NO2/c20-17-6-5-16(12-18(17)21)15-3-1-13(2-4-15)11-14-7-9-19-10-8-14/h1-10,12,20-21H,11H2
InChIKeyKOYRCBKCALKGKO-UHFFFAOYSA-N
XLogP3.75
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol (CID 46901610) is 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol is Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O.
What is the InChIKey of 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol?
The InChIKey is KOYRCBKCALKGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c20-17-6-5-16(12-18(17)21)15-3-1-13(2-4-15)11-14-7-9-19-10-8-14/h1-10,12,20-21H,11H2.
What are the key properties of 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol?
4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol has a molecular weight of 277.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol is sourced from PubChem (CID 46901610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).