ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate

C23H21ClO3 — CID 5345688

IUPACethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClO3/c1-2-27-23(26)22-20(18-10-12-19(24)13-11-18)14-17(15-21(22)25)9-8-16-6-4-3-5-7-16/h3-13,15,20,22H,2,14H2,1H3/b9-8+
InChIKeyYXFSTVHDFBILBL-CMDGGOBGSA-N
MW380.87 g/mol
LogP5.22
Rot. Bonds5

About ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate

ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 5345688) has the molecular formula C23H21ClO3 and a molecular weight of 380.87 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
PubChem CID5345688
Molecular FormulaC23H21ClO3
Molecular Weight380.87 g/mol
Exact Mass380.12
IUPAC Nameethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClO3/c1-2-27-23(26)22-20(18-10-12-19(24)13-11-18)14-17(15-21(22)25)9-8-16-6-4-3-5-7-16/h3-13,15,20,22H,2,14H2,1H3/b9-8+
InChIKeyYXFSTVHDFBILBL-CMDGGOBGSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate (CID 5345688) is ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is YXFSTVHDFBILBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H21ClO3/c1-2-27-23(26)22-20(18-10-12-19(24)13-11-18)14-17(15-21(22)25)9-8-16-6-4-3-5-7-16/h3-13,15,20,22H,2,14H2,1H3/b9-8+.
What are the key properties of ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 380.87 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5345688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).