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

• ChemBase ID: 305564
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(ccc2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+
• InChIKey: CWFKSHWAQPOKQP-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 110064-50-1

CALCULATED PROPERTIES

• Acid pKa: 7.835591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.756892
• LogD (pH = 7.4): 2.6214366
• Log P: 2.75888
• Molar Refractivity: 75.1725 cm^3
• Polarizability: 28.326996 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder