(2E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid

• ChemBase ID: 121467
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccccc1
• InChI: InChI=1S/C13H10O3/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-9H,(H,14,15)/b9-7+
• InChIKey: GGEKLCJBCQCQPL-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
• Synonyms: (E)-3-(5-phenylfuran-2-yl)acrylic acid

Database IDs

• PubChem SID: 162215820
• PubChem CID: 836337

CALCULATED PROPERTIES

• Acid pKa: 4.0206895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2739311
• LogD (pH = 7.4): -0.38352337
• Log P: 2.7635593
• Molar Refractivity: 60.4645 cm^3
• Polarizability: 24.015368 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true