6-ethyl-7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 183230
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1ccc(cc1)OC
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H16O4/c1-3-11-8-14-17(9-16(11)19)22-10-15(18(14)20)12-4-6-13(21-2)7-5-12/h4-10,19H,3H2,1-2H3
• InChIKey: WHSGEXQLXZKQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164239140
• PubChem CID: 5398372

CALCULATED PROPERTIES

• Acid pKa: 6.735674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8099551
• LogD (pH = 7.4): 3.0980124
• Log P: 3.8343217
• Molar Refractivity: 83.8265 cm^3
• Polarizability: 31.991892 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