7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 186865
• Molecular Formular: C24H16O6
• Molecular Mass: 400.38024
• Monoisotopic Mass: 400.09468823
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)c1cc3c(OCO3)cc1)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)c3ccc4c(c3)OCO4)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C24H16O6/c25-20(16-6-9-21-23(10-16)29-14-28-21)13-27-17-7-8-18-19(15-4-2-1-3-5-15)12-24(26)30-22(18)11-17/h1-12H,13-14H2
• InChIKey: HYXNTJVKZDQQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164242775
• PubChem CID: 983929

CALCULATED PROPERTIES

• Acid pKa: 16.688429
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9143426
• LogD (pH = 7.4): 3.9143426
• Log P: 3.9143426
• Molar Refractivity: 117.2331 cm^3
• Polarizability: 41.756214 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds