3-[4-(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 165352
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C19H14O6/c1-11(20)24-14-5-3-13(4-6-14)17-10-23-18-9-15(25-12(2)21)7-8-16(18)19(17)22/h3-10H,1-2H3
• InChIKey: OHNNFNBOPWLDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(acetyloxy)phenyl]-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-[4-(acetyloxy)phenyl]-4-oxochromen-7-yl acetate
• Synonyms: 7-(Acetyloxy)-3-[4-(acetyloxy)phenyl]-4H-1-benzopyran-4-one; 4',7-Dihydroxy-isoflavone Diacetate; 4',7-Diacetyl-O-isoflavone; 7,4'-Diacetoxyisoflavone; Daidzein Diacetate

Database IDs

• CAS Number: 3682-01-7
• PubChem SID: 162259485
• PubChem CID: 10359753

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5520904
• LogD (pH = 7.4): 2.5520904
• Log P: 2.5520904
• Molar Refractivity: 88.005 cm^3
• Polarizability: 34.151398 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl sulfoxide; Hot Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D103495

Protected Daidzein (D103500).