3-(furan-2-yl)-2-(phenylformamido)prop-2-enoic acid

• ChemBase ID: 274033
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: C(=C\c1occc1)(/NC(=O)c1ccccc1)\C(=O)O
• Canonical SMILES: OC(=O)/C(=C\c1ccco1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C14H11NO4/c16-13(10-5-2-1-3-6-10)15-12(14(17)18)9-11-7-4-8-19-11/h1-9H,(H,15,16)(H,17,18)
• InChIKey: XDKRSRYSRYRMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-(phenylformamido)prop-2-enoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-(phenylformamido)prop-2-enoic acid
• Synonyms: 3-(furan-2-yl)-2-(phenylformamido)prop-2-enoic acid

Database IDs

• MDL Number: MFCD01817624
• PubChem SID: 164329943
• PubChem CID: 1897351

CALCULATED PROPERTIES

• Acid pKa: 3.3523843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41951787
• LogD (pH = 7.4): -1.7009518
• Log P: 1.7135154
• Molar Refractivity: 69.19 cm^3
• Polarizability: 25.527597 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.978

Product Information

• Purity: 95%