methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate

C32H34ClNO7 — CID 157456660

About methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate

methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate (PubChem CID 157456660) has the molecular formula C32H34ClNO7 and a molecular weight of 580.08 g/mol. Its IUPAC name is methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate
• PubChem CID: 157456660
• Molecular Formula: C32H34ClNO7
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.20
• IUPAC Name: methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)C(CC2CCC(O)CC2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1
• InChI: InChI=1S/C32H34ClNO7/c1-19(35)25-13-10-23(33)16-26(25)27-17-31(38)34(18-30(27)40-2)28(14-20-6-11-24(36)12-7-20)29(37)15-21-4-8-22(9-5-21)32(39)41-3/h4-5,8-10,13,16-18,20,24,28,36H,6-7,11-12,14-15H2,1-3H3
• InChIKey: ZGHNGLWWYIEIPP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 111.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate?

The IUPAC name of methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate (CID 157456660) is methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate.

What is the SMILES notation for methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate?

The canonical SMILES for methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate is COC(=O)c1ccc(CC(=O)C(CC2CCC(O)CC2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1.

What is the InChIKey of methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate?

The InChIKey is ZGHNGLWWYIEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO7/c1-19(35)25-13-10-23(33)16-26(25)27-17-31(38)34(18-30(27)40-2)28(14-20-6-11-24(36)12-7-20)29(37)15-21-4-8-22(9-5-21)32(39)41-3/h4-5,8-10,13,16-18,20,24,28,36H,6-7,11-12,14-15H2,1-3H3.

What are the key properties of methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate?

methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate has a molecular weight of 580.08 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate is sourced from PubChem (CID 157456660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).