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

• ChemBase ID: 123437
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C15H10ClNO2/c16-10-7-5-9(6-8-10)14(18)15-13(17)11-3-1-2-4-12(11)19-15/h1-8H,17H2
• InChIKey: NUBVALAAYASFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-1-benzofuran-3-amine
• Synonyms: (3-aminobenzofuran-2-yl)(4-chlorophenyl)methanone

Database IDs

• PubChem SID: 162217790
• PubChem CID: 623089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9368422
• LogD (pH = 7.4): 3.9368422
• Log P: 3.9368422
• Molar Refractivity: 74.8573 cm^3
• Polarizability: 29.363497 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true