4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl N,N-dimethylcarbamate

• ChemBase ID: 223811
• Molecular Formular: C21H17NO6
• Molecular Mass: 379.36278
• Monoisotopic Mass: 379.10558727
• SMILES: c1(c2c3c(oc(=O)c2)ccc(OC(=O)N(C)C)c3)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(cc2)OC(=O)N(C)C
• InChI: InChI=1S/C21H17NO6/c1-22(2)21(24)26-13-7-8-16-14(10-13)15(11-19(23)27-16)18-9-12-5-4-6-17(25-3)20(12)28-18/h4-11H,1-3H3
• InChIKey: BBAQOOUAYKYEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl N,N-dimethylcarbamate
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164279721
• PubChem CID: 7295511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8590791
• LogD (pH = 7.4): 2.8590791
• Log P: 2.8590791
• Molar Refractivity: 109.8856 cm^3
• Polarizability: 39.594406 Å^3
• Polar Surface Area: 78.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds