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

• ChemBase ID: 223514
• Molecular Formular: C22H19NO6
• Molecular Mass: 393.38936
• Monoisotopic Mass: 393.12123733
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)OC(=O)N(C)C)C)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(OC(=O)N(C)C)c(c2)C
• InChI: InChI=1S/C22H19NO6/c1-12-8-18-14(10-17(12)29-22(25)23(2)3)15(11-20(24)27-18)19-9-13-6-5-7-16(26-4)21(13)28-19/h5-11H,1-4H3
• InChIKey: PPXJEMMZCFLQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279424
• PubChem CID: 7295512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3725004
• LogD (pH = 7.4): 3.3725004
• Log P: 3.3725004
• Molar Refractivity: 114.9268 cm^3
• Polarizability: 41.357796 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