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

• ChemBase ID: 182153
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H16O5/c1-11-18(12-3-6-15-17(9-12)23-8-7-22-15)19(20)14-5-4-13(21-2)10-16(14)24-11/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: CUGWYHUVZLIEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238063
• PubChem CID: 746746

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8951023
• LogD (pH = 7.4): 2.8951023
• Log P: 2.8951023
• Molar Refractivity: 88.9799 cm^3
• Polarizability: 33.94079 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds