4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenol

• ChemBase ID: 291587
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: O=C(c1c(CCCC)oc2ccc([N+](=O)[O-])cc12)c1ccc(O)cc1
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(cc1)O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
• InChIKey: ZJZKLBXEGZKOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141645-16-1
• MDL Number: MFCD14525622
• PubChem SID: 180677118
• PubChem CID: 11473234

CALCULATED PROPERTIES

• Acid pKa: 7.787496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8371425
• LogD (pH = 7.4): 4.6913996
• Log P: 4.839362
• Molar Refractivity: 92.6517 cm^3
• Polarizability: 36.11342 Å^3
• Polar Surface Area: 93.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%