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

• ChemBase ID: 182926
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H20O5/c1-4-5-13-8-15-18(10-17(13)23-3)26-12(2)20(21(15)22)14-6-7-16-19(9-14)25-11-24-16/h6-10H,4-5,11H2,1-3H3
• InChIKey: QDHILQUJDCCMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238836
• PubChem CID: 984028

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.407762
• LogD (pH = 7.4): 4.407762
• Log P: 4.407762
• Molar Refractivity: 98.0326 cm^3
• Polarizability: 37.539066 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds