(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-4-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209160
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(cc2C)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)c(C)cc(c2)O
• InChI: InChI=1S/C17H14O4/c1-10-7-12(18)9-14-16(10)17(19)15(21-14)8-11-3-5-13(20-2)6-4-11/h3-9,18H,1-2H3/b15-8-
• InChIKey: NEYOBEMFVXSEFB-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-4-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-4-methyl-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265070
• PubChem CID: 1785743

CALCULATED PROPERTIES

• Acid pKa: 7.7767806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2521849
• LogD (pH = 7.4): 3.1034458
• Log P: 3.2544591
• Molar Refractivity: 80.5316 cm^3
• Polarizability: 30.155388 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds