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

• ChemBase ID: 182509
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c1(cc(=O)c2c(o1)cc(c(c2)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cc2c(=O)cc(oc2cc1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16O4/c1-11-7-14-15(20)10-17(23-18(14)8-12(11)2)13-3-4-16-19(9-13)22-6-5-21-16/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: FCOIBZINEBSYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238419
• PubChem CID: 727057

CALCULATED PROPERTIES

• Acid pKa: 15.837247
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5073605
• LogD (pH = 7.4): 3.5073605
• Log P: 3.5073605
• Molar Refractivity: 88.011 cm^3
• Polarizability: 33.10028 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