(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61359
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c12O/C(=C\c3cc(OC)ccc3)/C(=O)c1ccc(c2C)O
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2C)O
• InChI: InChI=1S/C17H14O4/c1-10-14(18)7-6-13-16(19)15(21-17(10)13)9-11-4-3-5-12(8-11)20-2/h3-9,18H,1-2H3/b15-9-
• InChIKey: FBCZGQVRFBQQAN-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-methyl-1-benzofuran-3-one
• Synonyms: (2Z)-6-Hydroxy-2-(3-methoxybenzylidene)-7-methyl-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD10700276
• PubChem SID: 162027100
• PubChem CID: 33728672

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.2533643
• LogD (pH = 7.4): 3.1751912
• Log P: 3.2544591
• Molar Refractivity: 80.5316 cm^3
• Polarizability: 30.156921 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.094995
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false