2-butyl-3-(4-methoxybenzoyl)-5-nitro-1-benzofuran

• ChemBase ID: 291588
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: O=C(c1c(CCCC)oc2ccc([N+](=O)[O-])cc12)c1ccc(OC)cc1
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(cc1)OC)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
• InChIKey: WYALRXZJYXWYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-3-(4-methoxybenzoyl)-5-nitro-1-benzofuran
• IUPAC Traditional name: 2-butyl-3-(4-methoxybenzoyl)-5-nitro-1-benzofuran
• Synonyms: (2-Butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone

Database IDs

• CAS Number: 141627-42-1
• MDL Number: MFCD14525623
• PubChem SID: 180677119
• PubChem CID: 22595055

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.985256
• LogD (pH = 7.4): 4.985256
• Log P: 4.985256
• Molar Refractivity: 97.134 cm^3
• Polarizability: 38.024994 Å^3
• Polar Surface Area: 82.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%