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

• ChemBase ID: 199851
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(CC)CC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H23NO6/c1-5-23(6-2)22(25)29-15-8-9-16-19(12-15)28-13-17(21(16)24)14-7-10-18(26-3)20(11-14)27-4/h7-13H,5-6H2,1-4H3
• InChIKey: XBICLQVANAWASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255761
• PubChem CID: 1034279

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4569094
• LogD (pH = 7.4): 3.4569094
• Log P: 3.4569094
• Molar Refractivity: 107.7663 cm^3
• Polarizability: 41.410774 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