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

• ChemBase ID: 120671
• Molecular Formular: C14H11NO6
• Molecular Mass: 289.24024
• Monoisotopic Mass: 289.05863708
• SMILES: [N+](=O)(c1cc(c(c2oc(cc2)/C=C/C(=O)O)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1c1ccc(o1)/C=C/C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO6/c1-20-13-8-9(15(18)19)2-5-11(13)12-6-3-10(21-12)4-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-4+
• InChIKey: YJUUDNCOAPWQKX-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215024
• PubChem CID: 932532

CALCULATED PROPERTIES

• Acid pKa: 3.2516923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3172758
• LogD (pH = 7.4): -0.8900208
• Log P: 2.5458722
• Molar Refractivity: 74.2524 cm^3
• Polarizability: 28.443863 Å^3
• Polar Surface Area: 105.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true