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

• ChemBase ID: 85139
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: O=C(COc1ccc(cc1)C(=O)/C=C/c1ccccc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H16O4/c1-21-18(20)13-22-16-10-8-15(9-11-16)17(19)12-7-14-5-3-2-4-6-14/h2-12H,13H2,1H3
• InChIKey: MKBBERZEHAVKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831929
• PubChem SID: 162072255
• PubChem CID: 5712194

CALCULATED PROPERTIES

• Acid pKa: 17.07424
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3565314
• LogD (pH = 7.4): 3.3565314
• Log P: 3.3565314
• Molar Refractivity: 84.1939 cm^3
• Polarizability: 32.292564 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true