2-(4-chlorobenzoyl)-3-methyl-1-benzofuran-5-amine

• ChemBase ID: 124159
• Molecular Formular: C16H12ClNO2
• Molecular Mass: 285.72498
• Monoisotopic Mass: 285.05565631
• SMILES: c1(c(c2c(o1)ccc(c2)N)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1oc2c(c1C)cc(cc2)N
• InChI: InChI=1S/C16H12ClNO2/c1-9-13-8-12(18)6-7-14(13)20-16(9)15(19)10-2-4-11(17)5-3-10/h2-8H,18H2,1H3
• InChIKey: XFJAUSKFTRLYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-3-methyl-1-benzofuran-5-amine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-3-methyl-1-benzofuran-5-amine
• Synonyms: (5-amino-3-methylbenzofuran-2-yl)(4-chlorophenyl)methanone

Database IDs

• PubChem SID: 162218512
• PubChem CID: 18568580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7977319
• LogD (pH = 7.4): 3.8002315
• Log P: 3.8002634
• Molar Refractivity: 79.8985 cm^3
• Polarizability: 31.126884 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true