ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate

C21H19FO3 — CID 46176819

IUPACethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=CC(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H19FO3/c1-2-25-21(24)20-18(14-6-4-3-5-7-14)12-17(23)13-19(20)15-8-10-16(22)11-9-15/h3-12,19-20H,2,13H2,1H3/t19-,20+/m0/s1
InChIKeyCPWCTWSWHOABEG-VQTJNVASSA-N
MW338.38 g/mol
LogP4.14
Rot. Bonds4

About ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate

ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 46176819) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
PubChem CID46176819
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Nameethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(c2ccccc2)=CC(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H19FO3/c1-2-25-21(24)20-18(14-6-4-3-5-7-14)12-17(23)13-19(20)15-8-10-16(22)11-9-15/h3-12,19-20H,2,13H2,1H3/t19-,20+/m0/s1
InChIKeyCPWCTWSWHOABEG-VQTJNVASSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Flurbiprofen Methyl Ester
CID 4127
Ethyl diphenylacetate
CID 226748
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
Diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1142028
7-(4-Fluorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-heptanoic acid
CID 15616468
3-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-propionic acid ethyl ester
CID 44301128
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
methyl (2S)-2-(2-fluorobiphenyl-4-yl)propanoate
CID 446134
Ethyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 1897716
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate
CID 2796406
6-(6-Methoxycarbonyl-1-phenylhexyl)-2,3,5-trimethylbenzoquinone
CID 9864081

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate (CID 46176819) is ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate is CCOC(=O)[C@@H]1C(c2ccccc2)=CC(=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is CPWCTWSWHOABEG-VQTJNVASSA-N. The full InChI is InChI=1S/C21H19FO3/c1-2-25-21(24)20-18(14-6-4-3-5-7-14)12-17(23)13-19(20)15-8-10-16(22)11-9-15/h3-12,19-20H,2,13H2,1H3/t19-,20+/m0/s1.
What are the key properties of ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate?
ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-(4-fluorophenyl)-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 46176819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).