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

• ChemBase ID: 279751
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1ccc(C(=O)N)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C14H11NO4/c15-14(18)10-3-1-9(2-4-10)12-7-5-11(19-12)6-8-13(16)17/h1-8H,(H2,15,18)(H,16,17)/b8-6+
• InChIKey: RUFZWWCBSOTUFE-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(4-carbamoylphenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(4-carbamoylphenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-{5-[4-(aminocarbonyl)phenyl]-2-furyl}acrylic acid

Database IDs

• MDL Number: MFCD08444853
• PubChem SID: 164335661
• PubChem CID: 16228290

CALCULATED PROPERTIES

• Acid pKa: 3.7659159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12092611
• LogD (pH = 7.4): -1.6635066
• Log P: 1.6141996
• Molar Refractivity: 69.5429 cm^3
• Polarizability: 26.84676 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%