[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate

C₃₁H₁₉Cl₂NO₄ — CID 3091571

About [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate

[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate (PubChem CID 3091571) has the molecular formula C₃₁H₁₉Cl₂NO₄ and a molecular weight of 540.40 g/mol. Its IUPAC name is [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate
• PubChem CID: 3091571
• Molecular Formula: C₃₁H₁₉Cl₂NO₄
• Molecular Weight: 540.40 g/mol
• Exact Mass: 539.07
• IUPAC Name: [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1ccc(-c2cccc(-c3ccc(OC(=O)c4ccccc4Cl)cc3)n2)cc1)c1ccccc1Cl
• InChI: InChI=1S/C31H19Cl2NO4/c32-26-8-3-1-6-24(26)30(35)37-22-16-12-20(13-17-22)28-10-5-11-29(34-28)21-14-18-23(19-15-21)38-31(36)25-7-2-4-9-27(25)33/h1-19H
• InChIKey: DYGJWHSWQMGQSR-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.40
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate (CID 3091571) is [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(-c2cccc(-c3ccc(OC(=O)c4ccccc4Cl)cc3)n2)cc1)c1ccccc1Cl.

What is the InChIKey of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?

The InChIKey is DYGJWHSWQMGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19Cl2NO4/c32-26-8-3-1-6-24(26)30(35)37-22-16-12-20(13-17-22)28-10-5-11-29(34-28)21-14-18-23(19-15-21)38-31(36)25-7-2-4-9-27(25)33/h1-19H.

What are the key properties of [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate?

[4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate has a molecular weight of 540.40 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[4-(2-chlorobenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3091571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3091571 — identifiers, structure, computed properties (public domain)

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