ethyl 2-[4-(3-phenylprop-2-enoyl)phenoxy]acetate

• ChemBase ID: 85140
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: O=C(COc1ccc(cc1)C(=O)/C=C/c1ccccc1)OCC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H18O4/c1-2-22-19(21)14-23-17-11-9-16(10-12-17)18(20)13-8-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
• InChIKey: MAACBFYFZSJHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(3-phenylprop-2-enoyl)phenoxy]acetate
• IUPAC Traditional name: ethyl 2-[4-(3-phenylprop-2-enoyl)phenoxy]acetate
• Synonyms: ethyl 2-(4-cinnamoylphenoxy)acetate

Database IDs

• MDL Number: MFCD00831930
• PubChem SID: 162072256
• PubChem CID: 5712195

CALCULATED PROPERTIES

• Acid pKa: 17.07424
• 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
• Polarizability: 34.13465 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true