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

• ChemBase ID: 182534
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C)C)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22O5/c1-4-5-15-8-16-20(10-19(15)27-13(2)3)24-11-17(22(16)23)14-6-7-18-21(9-14)26-12-25-18/h6-11,13H,4-5,12H2,1-3H3
• InChIKey: LJWGSOSVOZEJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238444
• PubChem CID: 984117

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.979072
• LogD (pH = 7.4): 4.979072
• Log P: 4.979072
• Molar Refractivity: 101.3809 cm^3
• Polarizability: 39.378777 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds