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

• ChemBase ID: 230158
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)C(C)C
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H16O4/c1-11(2)12-3-6-14(7-4-12)22-17-10-21-16-9-13(19)5-8-15(16)18(17)20/h3-11,19H,1-2H3
• InChIKey: CRRZZOKKFPJCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03146678
• PubChem SID: 164286068
• PubChem CID: 5408159

CALCULATED PROPERTIES

• Acid pKa: 6.3330708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1088924
• LogD (pH = 7.4): 3.0999355
• Log P: 4.1679525
• Molar Refractivity: 83.6871 cm^3
• Polarizability: 31.921991 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%