methyl 2-(5-hydroxy-3-oxo-4-phenyl-2,3-dihydrofuran-2-ylidene)-2-phenylacetate

• ChemBase ID: 130177
• Molecular Formular: C19H14O5
• Molecular Mass: 322.31146
• Monoisotopic Mass: 322.08412355
• SMILES: COC(=O)/C(=C\1/C(=O)C(=C(O1)O)c1ccccc1)/c1ccccc1
• Canonical SMILES: COC(=O)/C(=C/1\OC(=C(C1=O)c1ccccc1)O)/c1ccccc1
• InChI: InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,22H,1H3
• InChIKey: NLQPTDHMZUGQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-hydroxy-3-oxo-4-phenyl-2,3-dihydrofuran-2-ylidene)-2-phenylacetate
• IUPAC Traditional name: methyl 2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
• Synonyms: Vulpinic acid

Database IDs

• CAS Number: 521-52-8
• PubChem SID: 162224461
• PubChem CID: 3033539; 54699186
• CHEMBL: 463212
• Wikipedia Title: Vulpinic_acid

CALCULATED PROPERTIES

• Acid pKa: 7.899928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0287986
• LogD (pH = 7.4): 3.9112163
• Log P: 4.030524
• Molar Refractivity: 98.1926 cm^3
• Polarizability: 33.877445 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true