7-hydroxy-3-[4-(propan-2-yloxy)phenyl]-4H-chromen-4-one

• ChemBase ID: 190229
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O)C
• InChI: InChI=1S/C18H16O4/c1-11(2)22-14-6-3-12(4-7-14)16-10-21-17-9-13(19)5-8-15(17)18(16)20/h3-11,19H,1-2H3
• InChIKey: ZWYPRYNCQBGZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-[4-(propan-2-yloxy)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-isopropoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164246139
• PubChem CID: 5416673

CALCULATED PROPERTIES

• Acid pKa: 6.478249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6066163
• LogD (pH = 7.4): 2.7033486
• Log P: 3.6497147
• Molar Refractivity: 83.3517 cm^3
• Polarizability: 32.06875 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds