4-[(1E)-3-(furan-2-yl)-3-oxoprop-1-en-1-yl]benzoic acid

• ChemBase ID: 118677
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c1(C(=O)/C=C/c2ccc(C(=O)O)cc2)occc1
• Canonical SMILES: OC(=O)c1ccc(cc1)/C=C/C(=O)c1ccco1
• InChI: InChI=1S/C14H10O4/c15-12(13-2-1-9-18-13)8-5-10-3-6-11(7-4-10)14(16)17/h1-9H,(H,16,17)/b8-5+
• InChIKey: GXYUZJPFGCNSRG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-(furan-2-yl)-3-oxoprop-1-en-1-yl]benzoic acid
• IUPAC Traditional name: 4-[(1E)-3-(furan-2-yl)-3-oxoprop-1-en-1-yl]benzoic acid
• Synonyms: 4-[(1E)-3-(2-Furyl)-3-oxoprop-1-en-1-yl]benzoic acid

Database IDs

• MDL Number: MFCD07403776
• PubChem SID: 162102789
• PubChem CID: 16448364

CALCULATED PROPERTIES

• Acid pKa: 4.1084423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2024665
• LogD (pH = 7.4): -0.4854583
• Log P: 2.6081548
• Molar Refractivity: 66.5241 cm^3
• Polarizability: 24.543802 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.107

Product Information

• Purity: 95+%