(2E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 120664
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: c1(c2c(cc(cc2)Cl)Cl)oc(cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H8Cl2O3/c14-8-1-4-10(11(15)7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
• InChIKey: QJQFGFOMBCTNDH-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (E)-3-(5-(2,4-dichlorophenyl)furan-2-yl)acrylic acid

Database IDs

• PubChem SID: 162215017
• PubChem CID: 934641

CALCULATED PROPERTIES

• Acid pKa: 3.5868673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0636246
• LogD (pH = 7.4): 0.62407136
• Log P: 3.9716487
• Molar Refractivity: 70.0741 cm^3
• Polarizability: 27.788204 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true