2-(4-chlorobenzoyl)-7-methoxy-1-benzofuran-3-amine

• ChemBase ID: 124021
• Molecular Formular: C16H12ClNO3
• Molecular Mass: 301.72438
• Monoisotopic Mass: 301.05057093
• SMILES: c1(c(c2c(o1)c(OC)ccc2)N)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cccc2c1oc(c2N)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H12ClNO3/c1-20-12-4-2-3-11-13(18)16(21-15(11)12)14(19)9-5-7-10(17)8-6-9/h2-8H,18H2,1H3
• InChIKey: HMKKDOVVAZHOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-7-methoxy-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-7-methoxy-1-benzofuran-3-amine
• Synonyms: (3-amino-7-methoxybenzofuran-2-yl)(4-chlorophenyl)methanone

Database IDs

• PubChem SID: 162218374
• PubChem CID: 18568572

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.7791708
• LogD (pH = 7.4): 3.7791708
• Log P: 3.7791708
• Molar Refractivity: 81.3205 cm^3
• Polarizability: 31.886011 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3