4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate

C39H36ClNO9S — CID 176768216

About 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768216) has the molecular formula C39H36ClNO9S and a molecular weight of 730.24 g/mol. Its IUPAC name is 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 176768216
• Molecular Formula: C39H36ClNO9S
• Molecular Weight: 730.24 g/mol
• Exact Mass: 729.18
• IUPAC Name: 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)N(C)c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC)cc4/C=C/C(=O)c4ccc(Cl)s4)CC3)cc2C)cc1
• InChI: InChI=1S/C39H36ClNO9S/c1-23-21-30(14-16-31(23)41(2)36(43)24-5-7-25(8-6-24)37(44)48-4)49-38(45)26-9-11-27(12-10-26)39(46)50-33-18-15-29(47-3)22-28(33)13-17-32(42)34-19-20-35(40)51-34/h5-8,13-22,26-27H,9-12H2,1-4H3/b17-13+
• InChIKey: FVKMKQPZMQGMOI-GHRIWEEISA-N
• XLogP: 8.00
• TPSA: 125.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.24
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate (CID 176768216) is 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)N(C)c2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC)cc4/C=C/C(=O)c4ccc(Cl)s4)CC3)cc2C)cc1.

What is the InChIKey of 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is FVKMKQPZMQGMOI-GHRIWEEISA-N. The full InChI is InChI=1S/C39H36ClNO9S/c1-23-21-30(14-16-31(23)41(2)36(43)24-5-7-25(8-6-24)37(44)48-4)49-38(45)26-9-11-27(12-10-26)39(46)50-33-18-15-29(47-3)22-28(33)13-17-32(42)34-19-20-35(40)51-34/h5-8,13-22,26-27H,9-12H2,1-4H3/b17-13+.

What are the key properties of 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 730.24 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[(4-methoxycarbonylbenzoyl)-methylamino]-3-methylphenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).