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

• ChemBase ID: 184287
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CCC)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C)C)oc(c(c2=O)c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C25H28O5/c1-5-7-16-12-18-22(14-21(16)29-15(3)4)30-19(6-2)24(25(18)26)17-8-9-20-23(13-17)28-11-10-27-20/h8-9,12-15H,5-7,10-11H2,1-4H3
• InChIKey: VJGMPLZAVZMRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240197
• PubChem CID: 1628396

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5935664
• LogD (pH = 7.4): 5.5935664
• Log P: 5.5935664
• Molar Refractivity: 116.9145 cm^3
• Polarizability: 44.90279 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds