4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid

C31H27ClN2O7 — CID 134323491

About 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid (PubChem CID 134323491) has the molecular formula C31H27ClN2O7 and a molecular weight of 575.02 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
• PubChem CID: 134323491
• Molecular Formula: C31H27ClN2O7
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.15
• IUPAC Name: 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
• SMILES: COc1ccccc1CC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
• InChI: InChI=1S/C31H27ClN2O7/c1-18(35)23-13-10-21(32)15-24(23)25-16-29(36)34(17-28(25)41-3)26(14-20-6-4-5-7-27(20)40-2)30(37)33-22-11-8-19(9-12-22)31(38)39/h4-13,15-17,26H,14H2,1-3H3,(H,33,37)(H,38,39)
• InChIKey: XXOAIGMKPFMCHY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid (CID 134323491) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid is COc1ccccc1CC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.

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

The InChIKey is XXOAIGMKPFMCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O7/c1-18(35)23-13-10-21(32)15-24(23)25-16-29(36)34(17-28(25)41-3)26(14-20-6-4-5-7-27(20)40-2)30(37)33-22-11-8-19(9-12-22)31(38)39/h4-13,15-17,26H,14H2,1-3H3,(H,33,37)(H,38,39).

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

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid has a molecular weight of 575.02 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).