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

C31H28ClNO6S — CID 158458924

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

4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one (PubChem CID 158458924) has the molecular formula C31H28ClNO6S and a molecular weight of 578.09 g/mol. Its IUPAC name is 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
• PubChem CID: 158458924
• Molecular Formula: C31H28ClNO6S
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.13
• IUPAC Name: 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
• SMILES: COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc(S(C)(=O)=O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C31H28ClNO6S/c1-20(34)25-14-11-23(32)17-26(25)27-18-31(36)33(19-30(27)39-2)28(15-21-7-5-4-6-8-21)29(35)16-22-9-12-24(13-10-22)40(3,37)38/h4-14,17-19,28H,15-16H2,1-3H3
• InChIKey: TYVRHFILFMOHOH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 99.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one (CID 158458924) is 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one.

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

The canonical SMILES for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one is COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc(S(C)(=O)=O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.

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

The InChIKey is TYVRHFILFMOHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO6S/c1-20(34)25-14-11-23(32)17-26(25)27-18-31(36)33(19-30(27)39-2)28(15-21-7-5-4-6-8-21)29(35)16-22-9-12-24(13-10-22)40(3,37)38/h4-14,17-19,28H,15-16H2,1-3H3.

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

4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one has a molecular weight of 578.09 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one is sourced from PubChem (CID 158458924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).