ethyl (2Z)-2-[(Z)-benzoyl]-3-ethoxyprop-2-enoate

• ChemBase ID: 281235
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: C(=C\OCC)(/C(=O)c1ccccc1)\C(=O)OCC
• Canonical SMILES: CCO/C=C(/C(=O)c1ccccc1)\C(=O)OCC
• InChI: InChI=1S/C14H16O4/c1-3-17-10-12(14(16)18-4-2)13(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10-
• InChIKey: YAHUDNWHZFLCBN-BENRWUELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-[(Z)-benzoyl]-3-ethoxyprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-[(Z)-benzoyl]-3-ethoxyprop-2-enoate
• Synonyms: ethyl (2Z)-2-benzoyl-3-ethoxyacrylate

Database IDs

• MDL Number: MFCD00795502
• PubChem SID: 180666766
• PubChem CID: 5356861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4896877
• LogD (pH = 7.4): 2.4896877
• Log P: 2.4896877
• Molar Refractivity: 68.178 cm^3
• Polarizability: 26.33247 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%