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

• ChemBase ID: 180812
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CCC)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1oc2cc(OC(C)C)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CCC
• InChI: InChI=1S/C25H28O5/c1-5-7-16-11-18-22(13-21(16)29-15(3)4)30-20(8-6-2)24(25(18)26)17-9-10-19-23(12-17)28-14-27-19/h9-13,15H,5-8,14H2,1-4H3
• InChIKey: LXOFBDQPZBWBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236722
• PubChem CID: 1747637

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.148236
• LogD (pH = 7.4): 6.148236
• Log P: 6.148236
• Molar Refractivity: 116.325 cm^3
• Polarizability: 44.900204 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds