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

• ChemBase ID: 120665
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: c1(c2c(ccc(c2)Cl)Cl)oc(cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C13H8Cl2O3/c14-8-1-4-11(15)10(7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
• InChIKey: CDNQAQFKBPGCFX-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215018
• PubChem CID: 837035

CALCULATED PROPERTIES

• Acid pKa: 3.54562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0238733
• LogD (pH = 7.4): 0.61039585
• Log P: 3.9716487
• Molar Refractivity: 70.0741 cm^3
• Polarizability: 27.783125 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true