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

• ChemBase ID: 119952
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C16H13NO3/c1-19-11-8-6-10(7-9-11)15(18)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,17H2,1H3
• InChIKey: BLZJBFVSORKWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108241
• PubChem CID: 693230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.175126
• LogD (pH = 7.4): 3.175126
• Log P: 3.175126
• Molar Refractivity: 76.5157 cm^3
• Polarizability: 30.021923 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds