6-ethyl-7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 230172
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)Oc1ccccc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C18H16O4/c1-3-12-9-14-16(10-15(12)19)21-11(2)18(17(14)20)22-13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3
• InChIKey: MJBHJEHTWKAGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one
• Synonyms: 6-Ethyl-7-hydroxy-2-methyl-3-phenoxy-chromen-4-one

Database IDs

• MDL Number: MFCD00839673
• PubChem SID: 164286082
• PubChem CID: 5310628

CALCULATED PROPERTIES

• Acid pKa: 6.5834446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0488153
• LogD (pH = 7.4): 3.2238162
• Log P: 4.0830064
• Molar Refractivity: 84.9576 cm^3
• Polarizability: 31.923756 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%