3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 199506
• Molecular Formular: C22H14O6
• Molecular Mass: 374.34296
• Monoisotopic Mass: 374.07903817
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H14O6/c23-18(13-5-8-19-21(9-13)27-12-26-19)11-25-14-6-7-16-15-3-1-2-4-17(15)22(24)28-20(16)10-14/h1-10H,11-12H2
• InChIKey: MEJSSMHTIYPYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164255416
• PubChem CID: 983927

CALCULATED PROPERTIES

• Acid pKa: 16.688051
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.623112
• LogD (pH = 7.4): 3.623112
• Log P: 3.623112
• Molar Refractivity: 99.0709 cm^3
• Polarizability: 39.57123 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds