3-(2H-1,3-benzodioxol-5-yl)-2,6-diethyl-7-(propan-2-yloxy)-4H-chromen-4-one

• ChemBase ID: 183557
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CC)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1oc2cc(OC(C)C)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C23H24O5/c1-5-14-9-16-20(11-19(14)27-13(3)4)28-17(6-2)22(23(16)24)15-7-8-18-21(10-15)26-12-25-18/h7-11,13H,5-6,12H2,1-4H3
• InChIKey: ZTFQBMXTSMUZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2,6-diethyl-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2,6-diethyl-7-isopropoxychromen-4-one

Database IDs

• PubChem SID: 164239467
• PubChem CID: 984051

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2590985
• LogD (pH = 7.4): 5.2590985
• Log P: 5.2590985
• Molar Refractivity: 107.123 cm^3
• Polarizability: 41.21856 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds