Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate

C22H22O3 — CID 2796406

IUPACethyl 4-(4-methylphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(CC(=CC1=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChIInChI=1S/C22H22O3/c1-3-25-22(24)21-19(17-7-5-4-6-8-17)13-18(14-20(21)23)16-11-9-15(2)10-12-16/h4-12,14,19,21H,3,13H2,1-2H3
InChIKeyUOGLSKXPKAPSBV-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.30
Rot. Bonds5

About Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate

Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate (PubChem CID 2796406) has the molecular formula C22H22O3 and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound NameEthyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate
PubChem CID2796406
Molecular FormulaC22H22O3
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Nameethyl 4-(4-methylphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(CC(=CC1=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChIInChI=1S/C22H22O3/c1-3-25-22(24)21-19(17-7-5-4-6-8-17)13-18(14-20(21)23)16-11-9-15(2)10-12-16/h4-12,14,19,21H,3,13H2,1-2H3
InChIKeyUOGLSKXPKAPSBV-UHFFFAOYSA-N
XLogP4.30
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity507

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.30
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 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate?
The IUPAC name of Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate (CID 2796406) is ethyl 4-(4-methylphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate?
The canonical SMILES for Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate is CCOC(=O)C1C(CC(=CC1=O)C2=CC=C(C=C2)C)C3=CC=CC=C3.
What is the InChIKey of Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate?
The InChIKey is UOGLSKXPKAPSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-3-25-22(24)21-19(17-7-5-4-6-8-17)13-18(14-20(21)23)16-11-9-15(2)10-12-16/h4-12,14,19,21H,3,13H2,1-2H3.
What are the key properties of Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate?
Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-(4-methylphenyl)-2-oxo-6-phenyl-3-cyclohexene-1-carboxylate is sourced from PubChem (CID 2796406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).