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

• ChemBase ID: 181979
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22O5/c1-4-14-9-16-20(11-19(14)27-13(2)3)26-12-17(22(16)23)15-5-6-18-21(10-15)25-8-7-24-18/h5-6,9-13H,4,7-8H2,1-3H3
• InChIKey: ICGUHIDSDSESRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237889
• PubChem CID: 984116

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4244027
• LogD (pH = 7.4): 4.4244027
• Log P: 4.4244027
• Molar Refractivity: 101.9704 cm^3
• Polarizability: 39.381496 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