methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate

C32H27ClFNO6 — CID 152899516

About methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate

methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate (PubChem CID 152899516) has the molecular formula C32H27ClFNO6 and a molecular weight of 576.02 g/mol. Its IUPAC name is methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate
• PubChem CID: 152899516
• Molecular Formula: C32H27ClFNO6
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.15
• IUPAC Name: methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc(OC)c(-c3c(C(C)=O)ccc(Cl)c3F)cc2=O)cc1
• InChI: InChI=1S/C32H27ClFNO6/c1-19(36)23-13-14-25(33)31(34)30(23)24-17-29(38)35(18-28(24)40-2)26(15-20-7-5-4-6-8-20)27(37)16-21-9-11-22(12-10-21)32(39)41-3/h4-14,17-18,26H,15-16H2,1-3H3
• InChIKey: UFBHWPAULBFAAC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 91.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?

The IUPAC name of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate (CID 152899516) is methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate.

What is the SMILES notation for methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?

The canonical SMILES for methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate is COC(=O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc(OC)c(-c3c(C(C)=O)ccc(Cl)c3F)cc2=O)cc1.

What is the InChIKey of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?

The InChIKey is UFBHWPAULBFAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFNO6/c1-19(36)23-13-14-25(33)31(34)30(23)24-17-29(38)35(18-28(24)40-2)26(15-20-7-5-4-6-8-20)27(37)16-21-9-11-22(12-10-21)32(39)41-3/h4-14,17-18,26H,15-16H2,1-3H3.

What are the key properties of methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate?

methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate has a molecular weight of 576.02 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate is sourced from PubChem (CID 152899516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).