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

• ChemBase ID: 183585
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C21H20O5/c1-12(2)25-15-5-6-16-18(11-15)26-13(3)20(21(16)22)14-4-7-17-19(10-14)24-9-8-23-17/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: HNZXMODDPFLALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239495
• PubChem CID: 984112

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6684854
• LogD (pH = 7.4): 3.6684854
• Log P: 3.6684854
• Molar Refractivity: 98.1473 cm^3
• Polarizability: 37.61798 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds