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

C₁₈H₁₅NO₂ — CID 46901610

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 Name: 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol
• PubChem CID: 46901610
• Molecular Formula: C₁₈H₁₅NO₂
• Molecular Weight: 277.32 g/mol
• Exact Mass: 277.11
• IUPAC Name: 4-[4-(pyridin-4-ylmethyl)phenyl]benzene-1,2-diol
• SMILES: Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
• InChI: 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
• InChIKey: KOYRCBKCALKGKO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.32
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 46901610 — identifiers, structure, computed properties (public domain)

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