4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid

C32H28ClNO6 — CID 147272548

About 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid (PubChem CID 147272548) has the molecular formula C32H28ClNO6 and a molecular weight of 558.03 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid
• PubChem CID: 147272548
• Molecular Formula: C32H28ClNO6
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.16
• IUPAC Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid
• SMILES: COc1cn(C(Cc2ccccc2C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C32H28ClNO6/c1-19-6-4-5-7-23(19)15-28(29(36)14-21-8-10-22(11-9-21)32(38)39)34-18-30(40-3)27(17-31(34)37)26-16-24(33)12-13-25(26)20(2)35/h4-13,16-18,28H,14-15H2,1-3H3,(H,38,39)
• InChIKey: CQSGRLHSNXURIW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 102.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid?

The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid (CID 147272548) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid?

The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid is COc1cn(C(Cc2ccccc2C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.

What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid?

The InChIKey is CQSGRLHSNXURIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO6/c1-19-6-4-5-7-23(19)15-28(29(36)14-21-8-10-22(11-9-21)32(38)39)34-18-30(40-3)27(17-31(34)37)26-16-24(33)12-13-25(26)20(2)35/h4-13,16-18,28H,14-15H2,1-3H3,(H,38,39).

What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid?

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid has a molecular weight of 558.03 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 147272548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).