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

C33H30ClN3O6 — CID 142296022

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

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane (PubChem CID 142296022) has the molecular formula C33H30ClN3O6 and a molecular weight of 600.07 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane.

Molecular Properties

• Compound Name: 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
• PubChem CID: 142296022
• Molecular Formula: C33H30ClN3O6
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.18
• IUPAC Name: 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
• SMILES: CC.COc1cn(C(Cc2ccccc2C#N)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C31H24ClN3O6.C2H6/c1-18(36)24-12-9-22(32)14-25(24)26-15-29(37)35(17-28(26)41-2)27(13-20-5-3-4-6-21(20)16-33)30(38)34-23-10-7-19(8-11-23)31(39)40;1-2/h3-12,14-15,17,27H,13H2,1-2H3,(H,34,38)(H,39,40);1-2H3
• InChIKey: UCUURIRPJGUMSG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	6.40
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-cyanophenyl)propanoyl]amino]benzoic acid;ethane?

The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane (CID 142296022) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane.

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

The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane is CC.COc1cn(C(Cc2ccccc2C#N)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-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane?

The InChIKey is UCUURIRPJGUMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O6.C2H6/c1-18(36)24-12-9-22(32)14-25(24)26-15-29(37)35(17-28(26)41-2)27(13-20-5-3-4-6-21(20)16-33)30(38)34-23-10-7-19(8-11-23)31(39)40;1-2/h3-12,14-15,17,27H,13H2,1-2H3,(H,34,38)(H,39,40);1-2H3.

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

4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane has a molecular weight of 600.07 g/mol, XLogP of 6.40, 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-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane is sourced from PubChem (CID 142296022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).