7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one

• ChemBase ID: 197319
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C17H14O5/c1-10-17(22-13-5-3-4-12(9-13)20-2)16(19)14-7-6-11(18)8-15(14)21-10/h3-9,18H,1-2H3
• InChIKey: VNGUDJFZBMBPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(3-methoxyphenoxy)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164253229
• PubChem CID: 5415851

CALCULATED PROPERTIES

• Acid pKa: 6.324233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.907153
• LogD (pH = 7.4): 1.8919137
• Log P: 2.9673448
• Molar Refractivity: 81.7786 cm^3
• Polarizability: 30.849844 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds