ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate

C21H19ClO3 — CID 141130050

IUPACethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C21H19ClO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,16H,2,12-13H2,1H3
InChIKeyMOSIYQGMWMPTCA-UHFFFAOYSA-N
MW354.83 g/mol
LogP4.80
Rot. Bonds4

About ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate

ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate (PubChem CID 141130050) has the molecular formula C21H19ClO3 and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate
PubChem CID141130050
Molecular FormulaC21H19ClO3
Molecular Weight354.83 g/mol
Exact Mass354.10
IUPAC Nameethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C21H19ClO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,16H,2,12-13H2,1H3
InChIKeyMOSIYQGMWMPTCA-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
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CID 1110238
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CID 51399263
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ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
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benzyl 6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15989911
benzyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
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ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate (CID 141130050) is ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate is CCOC(=O)C1=C(c2ccccc2)CC(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate?
The InChIKey is MOSIYQGMWMPTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,16H,2,12-13H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate?
ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate is sourced from PubChem (CID 141130050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).