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

• ChemBase ID: 185016
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1CC)cc(OC(C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCO2)OC(C)C
• InChI: InChI=1S/C22H22O5/c1-4-17-21(14-5-8-18-20(11-14)25-10-9-24-18)22(23)16-7-6-15(26-13(2)3)12-19(16)27-17/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: BFWIBLCSXRCATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240926
• PubChem CID: 984055

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1910076
• LogD (pH = 7.4): 4.1910076
• Log P: 4.1910076
• Molar Refractivity: 102.6713 cm^3
• Polarizability: 39.45769 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