(2E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 121482
• Molecular Formular: C13H8ClNO5
• Molecular Mass: 293.65932
• Monoisotopic Mass: 293.00910004
• SMILES: [N+](=O)(c1cc(c2oc(cc2)/C=C/C(=O)O)ccc1Cl)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H8ClNO5/c14-10-4-1-8(7-11(10)15(18)19)12-5-2-9(20-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
• InChIKey: YSMUPSUGFXEWBE-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215835
• PubChem CID: 1423724

CALCULATED PROPERTIES

• Acid pKa: 3.1736765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0056069
• LogD (pH = 7.4): -0.14237091
• Log P: 3.3075883
• Molar Refractivity: 72.594 cm^3
• Polarizability: 27.85047 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true