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

• ChemBase ID: 120690
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: [N+](=O)(c1cc(c2oc(cc2)/C=C/C(=O)O)ccc1C)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C14H11NO5/c1-9-2-3-10(8-12(9)15(18)19)13-6-4-11(20-13)5-7-14(16)17/h2-8H,1H3,(H,16,17)/b7-5+
• InChIKey: SEMPNPGHWOOIHI-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215043
• PubChem CID: 938418

CALCULATED PROPERTIES

• Acid pKa: 3.3545184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0859656
• LogD (pH = 7.4): -0.19700468
• Log P: 3.216965
• Molar Refractivity: 72.8304 cm^3
• Polarizability: 27.655645 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true