7-hydroxy-2-methyl-3-[4-(propan-2-yl)phenoxy]-4H-chromen-4-one

• ChemBase ID: 183244
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(cc1)C(C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H18O4/c1-11(2)13-4-7-15(8-5-13)23-19-12(3)22-17-10-14(20)6-9-16(17)18(19)21/h4-11,20H,1-3H3
• InChIKey: ZQNAIPHLHQTYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-3-[4-(propan-2-yl)phenoxy]-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-isopropylphenoxy)-2-methylchromen-4-one
• Synonyms: 7-Hydroxy-3-(4-isopropyl-phenoxy)-2-methyl-chromen-4-one

Database IDs

• MDL Number: MFCD00704187
• PubChem SID: 164239154
• PubChem CID: 5420852

CALCULATED PROPERTIES

• Acid pKa: 6.3242474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.309835
• LogD (pH = 7.4): 3.294606
• Log P: 4.370025
• Molar Refractivity: 89.5062 cm^3
• Polarizability: 33.762745 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Classification: Rare Derivatives of Natural Compounds