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

IUPAC4-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
SMILESCOC(=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
InChIInChI=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+
InChIKeyFVKMKQPZMQGMOI-GHRIWEEISA-N
MW730.24 g/mol
LogP8.00
Rot. Bonds11

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 Name4-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 CID176768216
Molecular FormulaC39H36ClNO9S
Molecular Weight730.24 g/mol
Exact Mass729.18
IUPAC Name4-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
SMILESCOC(=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
InChIInChI=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+
InChIKeyFVKMKQPZMQGMOI-GHRIWEEISA-N
XLogP8.00
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.24
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).