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

• ChemBase ID: 184456
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(C)C)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20O5/c1-4-13-7-15-19(9-18(13)26-12(2)3)23-10-16(21(15)22)14-5-6-17-20(8-14)25-11-24-17/h5-10,12H,4,11H2,1-3H3
• InChIKey: ZTOSHCSZXSNVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240366
• PubChem CID: 984110

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5345035
• LogD (pH = 7.4): 4.5345035
• Log P: 4.5345035
• Molar Refractivity: 96.7799 cm^3
• Polarizability: 37.539383 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds