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

• ChemBase ID: 183692
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CCC)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C)C)oc(c(c2=O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C24H26O5/c1-5-7-15-10-17-21(12-20(15)28-14(3)4)29-18(6-2)23(24(17)25)16-8-9-19-22(11-16)27-13-26-19/h8-12,14H,5-7,13H2,1-4H3
• InChIKey: TYEYPMLQVLNTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-ethyl-7-(propan-2-yloxy)-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-ethyl-7-isopropoxy-6-propylchromen-4-one

Database IDs

• PubChem SID: 164239602
• PubChem CID: 1555406

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.703667
• LogD (pH = 7.4): 5.703667
• Log P: 5.703667
• Molar Refractivity: 111.724 cm^3
• Polarizability: 43.05907 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds