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

C32H27ClFNO6 — CID 153227089

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

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid (PubChem CID 153227089) has the molecular formula C32H27ClFNO6 and a molecular weight of 576.02 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid
• PubChem CID: 153227089
• Molecular Formula: C32H27ClFNO6
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.15
• IUPAC Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid
• SMILES: COc1cn(C(Cc2cc(F)ccc2C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C32H27ClFNO6/c1-18-4-10-24(34)13-22(18)14-28(29(37)12-20-5-7-21(8-6-20)32(39)40)35-17-30(41-3)27(16-31(35)38)26-15-23(33)9-11-25(26)19(2)36/h4-11,13,15-17,28H,12,14H2,1-3H3,(H,39,40)
• InChIKey: WOUXUKYVNXGUHE-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 102.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	6.12
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-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid?

The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid (CID 153227089) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-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-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid?

The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid is COc1cn(C(Cc2cc(F)ccc2C)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-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid?

The InChIKey is WOUXUKYVNXGUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFNO6/c1-18-4-10-24(34)13-22(18)14-28(29(37)12-20-5-7-21(8-6-20)32(39)40)35-17-30(41-3)27(16-31(35)38)26-15-23(33)9-11-25(26)19(2)36/h4-11,13,15-17,28H,12,14H2,1-3H3,(H,39,40).

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

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid has a molecular weight of 576.02 g/mol, XLogP of 6.12, 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-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 153227089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).