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

• ChemBase ID: 183102
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cc2occ(c(=O)c2cc1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16O4/c1-11-7-14-17(8-12(11)2)23-10-15(19(14)20)13-3-4-16-18(9-13)22-6-5-21-16/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: YZUQRLBBGNDEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239012
• PubChem CID: 928209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8775437
• LogD (pH = 7.4): 3.8775437
• Log P: 3.8775437
• Molar Refractivity: 86.78 cm^3
• Polarizability: 33.101494 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds