6-ethyl-7-methoxy-3-[4-(propan-2-yloxy)phenyl]-4H-chromen-4-one

• ChemBase ID: 184961
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1ccc(OC(C)C)cc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H22O4/c1-5-14-10-17-20(11-19(14)23-4)24-12-18(21(17)22)15-6-8-16(9-7-15)25-13(2)3/h6-13H,5H2,1-4H3
• InChIKey: CYWOAOZTFXBNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-methoxy-3-[4-(propan-2-yloxy)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-3-(4-isopropoxyphenyl)-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164240871
• PubChem CID: 746734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7535987
• LogD (pH = 7.4): 4.7535987
• Log P: 4.7535987
• Molar Refractivity: 97.4762 cm^3
• Polarizability: 37.58907 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds