ethyl 2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetate

• ChemBase ID: 84857
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: O=C(COc1ccc(cc1)/C=C/C(=O)c1ccccc1)OCC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C19H18O4/c1-2-22-19(21)14-23-17-11-8-15(9-12-17)10-13-18(20)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3
• InChIKey: ZFKQIZLAIOTOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetate
• IUPAC Traditional name: ethyl 2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetate
• Synonyms: ethyl 2-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate

Database IDs

• MDL Number: MFCD00205552
• PubChem SID: 162071973
• PubChem CID: 5712111

CALCULATED PROPERTIES

• Polarizability: 34.134384 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 17.066
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7133393
• LogD (pH = 7.4): 3.7133393
• Log P: 3.7133393
• Molar Refractivity: 88.9425 cm^3