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

• ChemBase ID: 181995
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20O5/c1-3-4-14-9-15-19(11-18(14)23-2)26-12-16(21(15)22)13-5-6-17-20(10-13)25-8-7-24-17/h5-6,9-12H,3-4,7-8H2,1-2H3
• InChIKey: BZFQUANUHVYVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237905
• PubChem CID: 984024

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.095588
• LogD (pH = 7.4): 4.095588
• Log P: 4.095588
• Molar Refractivity: 97.404 cm^3
• Polarizability: 37.542076 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