[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate

C39H34ClNO8S — CID 176768111

About [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate

[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate (PubChem CID 176768111) has the molecular formula C39H34ClNO8S and a molecular weight of 712.22 g/mol. Its IUPAC name is [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate
• PubChem CID: 176768111
• Molecular Formula: C39H34ClNO8S
• Molecular Weight: 712.22 g/mol
• Exact Mass: 711.17
• IUPAC Name: [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate
• SMILES: CC(=O)c1ccc(N(C)C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)C4CCC(C(C)=O)CC4)c(/C=C/C(=O)c4ccc(Cl)s4)c3)cc2)cc1
• InChI: InChI=1S/C39H34ClNO8S/c1-23(42)25-4-8-29(9-5-25)39(47)49-34-19-17-32(22-30(34)14-18-33(44)35-20-21-36(40)50-35)48-38(46)28-10-6-27(7-11-28)37(45)41(3)31-15-12-26(13-16-31)24(2)43/h6-7,10-22,25,29H,4-5,8-9H2,1-3H3/b18-14+
• InChIKey: VMGWXJMQDZTLEK-NBVRZTHBSA-N
• XLogP: 8.30
• TPSA: 124.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.22
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate?

The IUPAC name of [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate (CID 176768111) is [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate.

What is the SMILES notation for [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate?

The canonical SMILES for [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate is CC(=O)c1ccc(N(C)C(=O)c2ccc(C(=O)Oc3ccc(OC(=O)C4CCC(C(C)=O)CC4)c(/C=C/C(=O)c4ccc(Cl)s4)c3)cc2)cc1.

What is the InChIKey of [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate?

The InChIKey is VMGWXJMQDZTLEK-NBVRZTHBSA-N. The full InChI is InChI=1S/C39H34ClNO8S/c1-23(42)25-4-8-29(9-5-25)39(47)49-34-19-17-32(22-30(34)14-18-33(44)35-20-21-36(40)50-35)48-38(46)28-10-6-27(7-11-28)37(45)41(3)31-15-12-26(13-16-31)24(2)43/h6-7,10-22,25,29H,4-5,8-9H2,1-3H3/b18-14+.

What are the key properties of [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate?

[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate has a molecular weight of 712.22 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate is sourced from PubChem (CID 176768111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).