methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-5-acetamidobenzoate

• ChemBase ID: 813594
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: O=C(c1c(cc(cc1)N(C)C)OC(=O)C)c1c(cc(cc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1C(=O)c1ccc(cc1OC(=O)C)N(C)C)NC(=O)C
• InChI: InChI=1S/C21H22N2O6/c1-12(24)22-14-6-8-16(18(10-14)21(27)28-5)20(26)17-9-7-15(23(3)4)11-19(17)29-13(2)25/h6-11H,1-5H3,(H,22,24)
• InChIKey: JJFYFDDURYGGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-5-acetamidobenzoate
• IUPAC Traditional name: methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-5-acetamidobenzoate
• Synonyms: 4'-ACETAMIDO-2-ACETOXY-4-DIMETHYLAMINO-2'-METHOXYCARBONYLBENZOPHENONE

Database IDs

• CAS Number: 351421-17-5

CALCULATED PROPERTIES

• Acid pKa: 13.510878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3888588
• LogD (pH = 7.4): 2.3890877
• Log P: 2.389091
• Molar Refractivity: 109.0828 cm^3
• Polarizability: 40.571842 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%