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

• ChemBase ID: 188496
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C)C)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H24O5/c1-5-6-15-9-17-20(11-19(15)27-13(2)3)28-14(4)22(23(17)24)16-7-8-18-21(10-16)26-12-25-18/h7-11,13H,5-6,12H2,1-4H3
• InChIKey: DGCDPGNJPFFAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244406
• PubChem CID: 1781137

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.181145
• LogD (pH = 7.4): 5.181145
• Log P: 5.181145
• Molar Refractivity: 107.2 cm^3
• Polarizability: 41.218464 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