4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one

C32H28ClN3O4 — CID 148909233

About 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one

4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one (PubChem CID 148909233) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
• PubChem CID: 148909233
• Molecular Formula: C32H28ClN3O4
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.18
• IUPAC Name: 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
• SMILES: COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc3nc(C)[nH]c3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C32H28ClN3O4/c1-19(37)24-11-10-23(33)16-25(24)26-17-32(39)36(18-31(26)40-3)29(14-21-7-5-4-6-8-21)30(38)15-22-9-12-27-28(13-22)35-20(2)34-27/h4-13,16-18,29H,14-15H2,1-3H3,(H,34,35)
• InChIKey: PIHKNMBRUHWSSI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?

The IUPAC name of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one (CID 148909233) is 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one.

What is the SMILES notation for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?

The canonical SMILES for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one is COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc3nc(C)[nH]c3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.

What is the InChIKey of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?

The InChIKey is PIHKNMBRUHWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O4/c1-19(37)24-11-10-23(33)16-25(24)26-17-32(39)36(18-31(26)40-3)29(14-21-7-5-4-6-8-21)30(38)15-22-9-12-27-28(13-22)35-20(2)34-27/h4-13,16-18,29H,14-15H2,1-3H3,(H,34,35).

What are the key properties of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one?

4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one has a molecular weight of 554.05 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one is sourced from PubChem (CID 148909233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).