2-[4-(3-phenylprop-2-enoyl)phenoxy]acetic acid

• ChemBase ID: 85136
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: O=C(COc1ccc(cc1)C(=O)/C=C/c1ccccc1)O
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H14O4/c18-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)21-12-17(19)20/h1-11H,12H2,(H,19,20)
• InChIKey: QRZMBMJGILTZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-phenylprop-2-enoyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(3-phenylprop-2-enoyl)phenoxyacetic acid
• Synonyms: 2-(4-cinnamoylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD00093815
• PubChem SID: 162072252
• PubChem CID: 5712192

CALCULATED PROPERTIES

• Acid pKa: 3.2316027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96308327
• LogD (pH = 7.4): -0.22907749
• Log P: 3.2106373
• Molar Refractivity: 79.4248 cm^3
• Polarizability: 30.197533 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true