ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C22H21ClO3 — CID 25362948

IUPACethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO3/c1-3-26-22(25)21-19(16-8-10-18(23)11-9-16)12-17(13-20(21)24)15-6-4-14(2)5-7-15/h4-11,13,19,21H,3,12H2,1-2H3/t19-,21+/m0/s1
InChIKeyZGIZJVGAAUXZPS-PZJWPPBQSA-N
MW368.86 g/mol
LogP4.97
Rot. Bonds4

About ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 25362948) has the molecular formula C22H21ClO3 and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID25362948
Molecular FormulaC22H21ClO3
Molecular Weight368.86 g/mol
Exact Mass368.12
IUPAC Nameethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO3/c1-3-26-22(25)21-19(16-8-10-18(23)11-9-16)12-17(13-20(21)24)15-6-4-14(2)5-7-15/h4-11,13,19,21H,3,12H2,1-2H3/t19-,21+/m0/s1
InChIKeyZGIZJVGAAUXZPS-PZJWPPBQSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (1S,6S)-6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7086230
ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 11678934
ethyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872404
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872406
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate
CID 53361109
ethyl 6-(3-chlorophenyl)-4-(4-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 10982243
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 25362948) is ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is ZGIZJVGAAUXZPS-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H21ClO3/c1-3-26-22(25)21-19(16-8-10-18(23)11-9-16)12-17(13-20(21)24)15-6-4-14(2)5-7-15/h4-11,13,19,21H,3,12H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 25362948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).