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

• ChemBase ID: 120672
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1c(c(Cl)ccc1)C
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1cccc(c1C)Cl
• InChI: InChI=1S/C14H11ClO3/c1-9-11(3-2-4-12(9)15)13-7-5-10(18-13)6-8-14(16)17/h2-8H,1H3,(H,16,17)/b8-6+
• InChIKey: LDNUKDMGAMDTIJ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215025
• PubChem CID: 936399

CALCULATED PROPERTIES

• Acid pKa: 3.877045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2531972
• LogD (pH = 7.4): 0.65572596
• Log P: 3.8810256
• Molar Refractivity: 70.3105 cm^3
• Polarizability: 27.636599 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true