5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid

C28H20ClNO5 — CID 53385632

IUPAC5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
SMILESCOc1cccc(C(=O)c2ccc(C(=O)c3ccc(Cc4ccc(Cl)cc4)cn3)cc2C(=O)O)c1
InChIInChI=1S/C28H20ClNO5/c1-35-22-4-2-3-19(14-22)26(31)23-11-8-20(15-24(23)28(33)34)27(32)25-12-7-18(16-30-25)13-17-5-9-21(29)10-6-17/h2-12,14-16H,13H2,1H3,(H,33,34)
InChIKeyNMVXGZGUFNHZEI-UHFFFAOYSA-N
MW485.92 g/mol
LogP5.49
Rot. Bonds8

About 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid

5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid (PubChem CID 53385632) has the molecular formula C28H20ClNO5 and a molecular weight of 485.92 g/mol. Its IUPAC name is 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
PubChem CID53385632
Molecular FormulaC28H20ClNO5
Molecular Weight485.92 g/mol
Exact Mass485.10
IUPAC Name5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
SMILESCOc1cccc(C(=O)c2ccc(C(=O)c3ccc(Cc4ccc(Cl)cc4)cn3)cc2C(=O)O)c1
InChIInChI=1S/C28H20ClNO5/c1-35-22-4-2-3-19(14-22)26(31)23-11-8-20(15-24(23)28(33)34)27(32)25-12-7-18(16-30-25)13-17-5-9-21(29)10-6-17/h2-12,14-16H,13H2,1H3,(H,33,34)
InChIKeyNMVXGZGUFNHZEI-UHFFFAOYSA-N
XLogP5.49
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
The IUPAC name of 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid (CID 53385632) is 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
The canonical SMILES for 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid is COc1cccc(C(=O)c2ccc(C(=O)c3ccc(Cc4ccc(Cl)cc4)cn3)cc2C(=O)O)c1.
What is the InChIKey of 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
The InChIKey is NMVXGZGUFNHZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO5/c1-35-22-4-2-3-19(14-22)26(31)23-11-8-20(15-24(23)28(33)34)27(32)25-12-7-18(16-30-25)13-17-5-9-21(29)10-6-17/h2-12,14-16H,13H2,1H3,(H,33,34).
What are the key properties of 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid has a molecular weight of 485.92 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid is sourced from PubChem (CID 53385632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).