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

• ChemBase ID: 180584
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24O5/c1-4-5-16-10-17-21(12-20(16)28-14(2)3)27-13-18(23(17)24)15-6-7-19-22(11-15)26-9-8-25-19/h6-7,10-14H,4-5,8-9H2,1-3H3
• InChIKey: NVPSRXIQWOOXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236494
• PubChem CID: 984113

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8689713
• LogD (pH = 7.4): 4.8689713
• Log P: 4.8689713
• Molar Refractivity: 106.5714 cm^3
• Polarizability: 41.221493 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds