4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid

C29H25ClN2O5 — CID 155323174

About 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid

4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 155323174) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
• PubChem CID: 155323174
• Molecular Formula: C29H25ClN2O5
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.15
• IUPAC Name: 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
• SMILES: COc1cn(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C29H25ClN2O5/c1-18-8-11-21(30)15-23(18)24-16-27(33)32(17-26(24)37-2)25(14-19-6-4-3-5-7-19)28(34)31-22-12-9-20(10-13-22)29(35)36/h3-13,15-17,25H,14H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: NMWQPPIVDSFTDI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid (CID 155323174) is 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid is COc1cn(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C.

What is the InChIKey of 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid?

The InChIKey is NMWQPPIVDSFTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c1-18-8-11-21(30)15-23(18)24-16-27(33)32(17-26(24)37-2)25(14-19-6-4-3-5-7-19)28(34)31-22-12-9-20(10-13-22)29(35)36/h3-13,15-17,25H,14H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid?

4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 516.98 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 155323174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).