3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl N,N-diethylcarbamate

• ChemBase ID: 223997
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)N(CC)CC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C23H25NO6/c1-6-24(7-2)23(26)29-16-9-10-17-14(3)21(22(25)30-19(17)13-16)15-8-11-18(27-4)20(12-15)28-5/h8-13H,6-7H2,1-5H3
• InChIKey: ZLTZYMFXVJKLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl N,N-diethylcarbamate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl N,N-diethylcarbamate

Database IDs

• PubChem SID: 164279907
• PubChem CID: 7198427

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.870183
• LogD (pH = 7.4): 3.870183
• Log P: 3.870183
• Molar Refractivity: 112.3088 cm^3
• Polarizability: 43.33325 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds