(2E)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 120661
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C13H9ClO3/c14-10-3-1-2-9(8-10)12-6-4-11(17-12)5-7-13(15)16/h1-8H,(H,15,16)/b7-5+
• InChIKey: IEAPEVHCQSTXDR-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (E)-3-(5-(3-chlorophenyl)furan-2-yl)acrylic acid

Database IDs

• PubChem SID: 162215014
• PubChem CID: 776099

CALCULATED PROPERTIES

• Acid pKa: 3.7314484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5991814
• LogD (pH = 7.4): 0.07507538
• Log P: 3.367604
• Molar Refractivity: 65.2693 cm^3
• Polarizability: 25.874498 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true