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

C28H27ClN2O7 — CID 134323704

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

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid (PubChem CID 134323704) has the molecular formula C28H27ClN2O7 and a molecular weight of 538.98 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
• PubChem CID: 134323704
• Molecular Formula: C28H27ClN2O7
• Molecular Weight: 538.98 g/mol
• Exact Mass: 538.15
• IUPAC Name: 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
• SMILES: COc1cn(C(CC2CCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C28H27ClN2O7/c1-16(32)21-10-7-18(29)12-22(21)23-14-26(33)31(15-25(23)37-2)24(13-20-4-3-11-38-20)27(34)30-19-8-5-17(6-9-19)28(35)36/h5-10,12,14-15,20,24H,3-4,11,13H2,1-2H3,(H,30,34)(H,35,36)
• InChIKey: BXPVSKNWUVAOGN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.98
LogP ≤ 5	4.83
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-(oxolan-2-yl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid (CID 134323704) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid is COc1cn(C(CC2CCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.

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

The InChIKey is BXPVSKNWUVAOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O7/c1-16(32)21-10-7-18(29)12-22(21)23-14-26(33)31(15-25(23)37-2)24(13-20-4-3-11-38-20)27(34)30-19-8-5-17(6-9-19)28(35)36/h5-10,12,14-15,20,24H,3-4,11,13H2,1-2H3,(H,30,34)(H,35,36).

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

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid has a molecular weight of 538.98 g/mol, XLogP of 4.83, 9 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-(oxolan-2-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).