(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 256469
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: C\1(=C\c2occc2)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: O=C1/C(=C\c2ccco2)/Oc2c1ccc(c2C)O
• InChI: InChI=1S/C14H10O4/c1-8-11(15)5-4-10-13(16)12(18-14(8)10)7-9-3-2-6-17-9/h2-7,15H,1H3/b12-7+
• InChIKey: NPAJCGAJYRKEKV-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-methyl-1-benzofuran-3-one
• Synonyms: (2E)-2-(2-furylmethylene)-6-hydroxy-7-methyl-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD06601309
• PubChem SID: 164312379
• PubChem CID: 1859969

CALCULATED PROPERTIES

• Acid pKa: 8.09042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4712706
• LogD (pH = 7.4): 2.392344
• Log P: 2.472377
• Molar Refractivity: 66.4593 cm^3
• Polarizability: 24.528473 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.642

Product Information

• Purity: 95%