(3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305514
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(ccc2c(c1)OC/C(=C/c1ccc(cc1)OC)/C2=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C\1/COc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8-
• InChIKey: DLQSYZMPSWHYMW-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]-2H-1-benzopyran-4-one
• Synonyms: Isobonducellin

Database IDs

• CAS Number: 610778-85-3

CALCULATED PROPERTIES

• Acid pKa: 7.8677397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9029284
• LogD (pH = 7.4): 2.778483
• Log P: 2.904774
• Molar Refractivity: 79.6548 cm^3
• Polarizability: 30.23834 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder