3-(2,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 192178
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1c(ccc(c1)C)C
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C
• InChI: InChI=1S/C17H14O4/c1-10-3-4-11(2)14(7-10)21-16-9-20-15-8-12(18)5-6-13(15)17(16)19/h3-9,18H,1-2H3
• InChIKey: DWEPWJHNEWKGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,5-dimethylphenoxy)-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164248088
• PubChem CID: 5395061

CALCULATED PROPERTIES

• Acid pKa: 6.3330345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8907213
• LogD (pH = 7.4): 2.881739
• Log P: 3.9497862
• Molar Refractivity: 79.5787 cm^3
• Polarizability: 30.007946 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds