2-(4-chlorobenzoyl)-3-methyl-1-benzofuran-6-amine

• ChemBase ID: 124160
• Molecular Formular: C16H12ClNO2
• Molecular Mass: 285.72498
• Monoisotopic Mass: 285.05565631
• SMILES: c1(oc2c(c1C)ccc(c2)N)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1oc2c(c1C)ccc(c2)N
• InChI: InChI=1S/C16H12ClNO2/c1-9-13-7-6-12(18)8-14(13)20-16(9)15(19)10-2-4-11(17)5-3-10/h2-8H,18H2,1H3
• InChIKey: FKXGQJPJQIISHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-3-methyl-1-benzofuran-6-amine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-3-methyl-1-benzofuran-6-amine
• Synonyms: (6-amino-3-methylbenzofuran-2-yl)(4-chlorophenyl)methanone

Database IDs

• PubChem SID: 162218513
• PubChem CID: 17589933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7995746
• LogD (pH = 7.4): 3.8002548
• Log P: 3.8002634
• Molar Refractivity: 79.8985 cm^3
• Polarizability: 31.124481 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true