ethyl 4-({7-[(dimethylcarbamoyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 198111
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N(C)C)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C21H19NO7/c1-4-26-20(24)13-5-7-14(8-6-13)28-18-12-27-17-11-15(29-21(25)22(2)3)9-10-16(17)19(18)23/h5-12H,4H2,1-3H3
• InChIKey: YDYTWDBQUZDAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({7-[(dimethylcarbamoyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: ethyl 4-({7-[(dimethylcarbamoyl)oxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164254021
• PubChem CID: 1034263

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.307861
• LogD (pH = 7.4): 3.307861
• Log P: 3.307861
• Molar Refractivity: 103.8918 cm^3
• Polarizability: 39.603867 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds