2-[(6,7-dimethoxy-2-oxo-2H-chromen-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 176706
• Molecular Formular: C20H15NO6
• Molecular Mass: 365.3362
• Monoisotopic Mass: 365.08993721
• SMILES: c1(c(cc2c(c1)c(cc(=O)o2)CN1C(=O)c2c(C1=O)cccc2)OC)OC
• Canonical SMILES: COc1cc2c(cc(=O)oc2cc1OC)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C20H15NO6/c1-25-16-8-14-11(7-18(22)27-15(14)9-17(16)26-2)10-21-19(23)12-5-3-4-6-13(12)20(21)24/h3-9H,10H2,1-2H3
• InChIKey: DQVDKHBDSXMBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dimethoxy-2-oxo-2H-chromen-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(6,7-dimethoxy-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(6,7-Dimethoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]-1H-isoindole-1,3(2H)-dione; 4-Phthalimidylmethyl-6,7-dimethoxycoumarin

Database IDs

• CAS Number: 887407-36-5
• PubChem SID: 164232616
• PubChem CID: 4134689

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9223167
• LogD (pH = 7.4): 1.9223167
• Log P: 1.9223167
• Molar Refractivity: 96.4819 cm^3
• Polarizability: 36.034073 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 243-245°C

Safety Information

• Storage Condition: -20°C Freezer