3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 196560
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22O5/c1-4-15-9-17-21(11-20(15)27-12-14(2)3)28-13-18(23(17)24)16-5-6-19-22(10-16)26-8-7-25-19/h5-6,9-11,13H,2,4,7-8,12H2,1,3H3
• InChIKey: DHTLETHWJOERGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-4-one

Database IDs

• PubChem SID: 164252470
• PubChem CID: 1050258

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.625631
• LogD (pH = 7.4): 4.625631
• Log P: 4.625631
• Molar Refractivity: 106.2477 cm^3
• Polarizability: 40.979378 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds