(3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305186
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(cc(c2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O
• InChI: InChI=1S/C17H14O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-8,18-19H,9H2,1H3/b11-6+
• InChIKey: CEIWQXCJVAWOKP-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-methoxy-2H-1-benzopyran-4-one
• Synonyms: 5-Hydroxy-7-methoxy-3-(4- hydroxybenzylidene)chroman-4-one

Database IDs

• CAS Number: 259653-54-8

CALCULATED PROPERTIES

• Acid pKa: 8.535133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.250811
• LogD (pH = 7.4): 3.2202358
• Log P: 3.2512085
• Molar Refractivity: 81.6357 cm^3
• Polarizability: 30.859207 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder