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

C22H21ClO3 — CID 4184867

IUPACethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClO3/c1-3-26-22(25)21-19(16-5-4-6-18(23)11-16)12-17(13-20(21)24)15-9-7-14(2)8-10-15/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyXHLPBUGOLUDQPD-UHFFFAOYSA-N
MW368.86 g/mol
LogP4.97
Rot. Bonds4

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

ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4184867) has the molecular formula C22H21ClO3 and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4184867
Molecular FormulaC22H21ClO3
Molecular Weight368.86 g/mol
Exact Mass368.12
IUPAC Nameethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClO3/c1-3-26-22(25)21-19(16-5-4-6-18(23)11-16)12-17(13-20(21)24)15-9-7-14(2)8-10-15/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyXHLPBUGOLUDQPD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 4184867) is ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is XHLPBUGOLUDQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO3/c1-3-26-22(25)21-19(16-5-4-6-18(23)11-16)12-17(13-20(21)24)15-9-7-14(2)8-10-15/h4-11,13,19,21H,3,12H2,1-2H3.
What are the key properties of ethyl 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(3-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 6-(3-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4184867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).