4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate

C39H36BrNO9S — CID 176768205

IUPAC4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCN(C(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3ccc(Br)s3)CC2)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C39H36BrNO9S/c1-4-41(29-14-9-25(10-15-29)37(44)48-3)36(43)24-11-16-30(17-12-24)49-38(45)26-5-7-27(8-6-26)39(46)50-33-20-18-31(47-2)23-28(33)13-19-32(42)34-21-22-35(40)51-34/h9-23,26-27H,4-8H2,1-3H3/b19-13+
InChIKeyVWVGOLQZQBEBTC-CPNJWEJPSA-N
MW774.69 g/mol
LogP8.19
Rot. Bonds12

About 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768205) has the molecular formula C39H36BrNO9S and a molecular weight of 774.69 g/mol. Its IUPAC name is 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID176768205
Molecular FormulaC39H36BrNO9S
Molecular Weight774.69 g/mol
Exact Mass773.13
IUPAC Name4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCN(C(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3ccc(Br)s3)CC2)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C39H36BrNO9S/c1-4-41(29-14-9-25(10-15-29)37(44)48-3)36(43)24-11-16-30(17-12-24)49-38(45)26-5-7-27(8-6-26)39(46)50-33-20-18-31(47-2)23-28(33)13-19-32(42)34-21-22-35(40)51-34/h9-23,26-27H,4-8H2,1-3H3/b19-13+
InChIKeyVWVGOLQZQBEBTC-CPNJWEJPSA-N
XLogP8.19
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.69
LogP ≤ 58.19
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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Related Compounds

4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxyphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 176768058
1-O-[4-[[4-[4-[[4-[(4-acetylphenyl)-methylcarbamoyl]benzoyl]-methylamino]benzoyl]oxyphenyl]-ethylcarbamoyl]phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 176768035
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
[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate
CID 176768111
1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 176768207
N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate
CID 176768066
1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
CID 176768048
1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
CID 176768196
[3-chloro-4-[(4-methoxyphenyl)-methylcarbamoyl]phenyl] 4-[2-[4-[2-[4-[2-[4-[2-[4-[4-[4-[4-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]peroxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]peroxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]peroxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenoxy]carbonylcyclohexyl]-2-oxoacetyl]cyclohexyl]-2-oxoacetyl]cyclohexyl]-2-oxoacetyl]cyclohexyl]-2-oxoacetyl]cyclohexane-1-carboxylate
CID 176768225
1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
CID 176768245
4-O-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[4-[4-(4-methoxycyclohexyl)cyclohexyl]peroxycyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 176768128
1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
CID 176768255

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 176768205) is 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate is CCN(C(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3ccc(Br)s3)CC2)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is VWVGOLQZQBEBTC-CPNJWEJPSA-N. The full InChI is InChI=1S/C39H36BrNO9S/c1-4-41(29-14-9-25(10-15-29)37(44)48-3)36(43)24-11-16-30(17-12-24)49-38(45)26-5-7-27(8-6-26)39(46)50-33-20-18-31(47-2)23-28(33)13-19-32(42)34-21-22-35(40)51-34/h9-23,26-27H,4-8H2,1-3H3/b19-13+.
What are the key properties of 4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[2-[(E)-3-(5-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 774.69 g/mol, XLogP of 8.19, 12 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-bromothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenyl] 1-O-[4-[ethyl-(4-methoxycarbonylphenyl)carbamoyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).