ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate

C28H26O3 — CID 11212031

IUPACethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(-c3ccccc3)cc2)CC1c1cccc(C)c1
InChIInChI=1S/C28H26O3/c1-3-31-28(30)27-25(23-11-7-8-19(2)16-23)17-24(18-26(27)29)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-16,18,25,27H,3,17H2,1-2H3
InChIKeyVUZUQHALWPKDBL-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.98
Rot. Bonds5

About ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate

ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 11212031) has the molecular formula C28H26O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
PubChem CID11212031
Molecular FormulaC28H26O3
Molecular Weight410.51 g/mol
Exact Mass410.19
IUPAC Nameethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(-c3ccccc3)cc2)CC1c1cccc(C)c1
InChIInChI=1S/C28H26O3/c1-3-31-28(30)27-25(23-11-7-8-19(2)16-23)17-24(18-26(27)29)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-16,18,25,27H,3,17H2,1-2H3
InChIKeyVUZUQHALWPKDBL-UHFFFAOYSA-N
XLogP5.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-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

ethyl 6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 86820216
ethyl (1R,6S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798625
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
ethyl (1R,6R)-4-(2-methoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124846593
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 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139245873
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate (CID 11212031) is ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(-c3ccccc3)cc2)CC1c1cccc(C)c1.
What is the InChIKey of ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is VUZUQHALWPKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3/c1-3-31-28(30)27-25(23-11-7-8-19(2)16-23)17-24(18-26(27)29)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-16,18,25,27H,3,17H2,1-2H3.
What are the key properties of ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate?
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11212031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).