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 |
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| PubChem CID | 176768111 |
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| Molecular Formula | C39H34ClNO8S |
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| Molecular Weight | 712.22 g/mol |
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| Exact Mass | 711.17 |
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| IUPAC Name | [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate |
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| 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 |
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| 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+ |
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| InChIKey | VMGWXJMQDZTLEK-NBVRZTHBSA-N |
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| XLogP | 8.30 |
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| TPSA | 124.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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Analyze [4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl] 4-[(4-acetylphenyl)-methylcarbamoyl]benzoate with MolForge
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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).