4-chloro-2-(3,4,5-trimethoxybenzoyl)aniline

• ChemBase ID: 120330
• Molecular Formular: C16H16ClNO4
• Molecular Mass: 321.75554
• Monoisotopic Mass: 321.07678568
• SMILES: c1(C(=O)c2cc(c(c(c2)OC)OC)OC)c(ccc(c1)Cl)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)c1cc(Cl)ccc1N
• InChI: InChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8H,18H2,1-3H3
• InChIKey: XNXGUYDYCYSOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(3,4,5-trimethoxybenzoyl)aniline
• IUPAC Traditional name: 4-chloro-2-(3,4,5-trimethoxybenzoyl)aniline
• Synonyms: (2-amino-5-chlorophenyl)(3,4,5-trimethoxyphenyl)methanone

Database IDs

• PubChem SID: 162214683
• PubChem CID: 868031

CALCULATED PROPERTIES

• Log P: 3.3847039
• Molar Refractivity: 85.5283 cm^3
• Polarizability: 32.558174 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.384622
• LogD (pH = 7.4): 3.3847027