ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C22H21BrO4 — CID 139245873

IUPACethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1cccc(OC)c1
InChIInChI=1S/C22H21BrO4/c1-3-27-22(25)21-19(15-5-4-6-18(11-15)26-2)12-16(13-20(21)24)14-7-9-17(23)10-8-14/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyJORJFWCIEBELIE-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.78
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 139245873) has the molecular formula C22H21BrO4 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID139245873
Molecular FormulaC22H21BrO4
Molecular Weight429.31 g/mol
Exact Mass428.06
IUPAC Nameethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1cccc(OC)c1
InChIInChI=1S/C22H21BrO4/c1-3-27-22(25)21-19(15-5-4-6-18(11-15)26-2)12-16(13-20(21)24)14-7-9-17(23)10-8-14/h4-11,13,19,21H,3,12H2,1-2H3
InChIKeyJORJFWCIEBELIE-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-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,6S)-6-(3-methoxyphenyl)-4-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124847248
ethyl (1S,6R)-4-(3,5-dimethoxyphenyl)-6-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798518
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 100766610
ethyl (1R,6R)-6-(4-methoxyphenyl)-4-(3-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99798543
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
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-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl 4-(4-bromophenyl)-6-[4-[5-(4-bromophenyl)-2-ethoxycarbonyl-3-oxocyclohexyl]phenyl]-2-oxocyclohex-3-ene-1-carboxylate
CID 53361109
ethyl (1R,6S)-6-(4-bromophenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 1045263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 139245873) is ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(Br)cc2)CC1c1cccc(OC)c1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is JORJFWCIEBELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO4/c1-3-27-22(25)21-19(15-5-4-6-18(11-15)26-2)12-16(13-20(21)24)14-7-9-17(23)10-8-14/h4-11,13,19,21H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-6-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139245873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).