2-(4-tert-butylphenoxy)-5-nitrobenzaldehyde

• ChemBase ID: 87080
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: [N+](=O)(c1ccc(c(c1)C=O)Oc1ccc(cc1)C(C)(C)C)[O-]
• Canonical SMILES: O=Cc1cc(ccc1Oc1ccc(cc1)C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C17H17NO4/c1-17(2,3)13-4-7-15(8-5-13)22-16-9-6-14(18(20)21)10-12(16)11-19/h4-11H,1-3H3
• InChIKey: YOWJMFSAQPDRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)-5-nitrobenzaldehyde
• Synonyms: 2-[4-(tert-butyl)phenoxy]-5-nitrobenzaldehyde

Database IDs

• CAS Number: 175278-47-4
• MDL Number: MFCD00084918
• PubChem SID: 162074196
• PubChem CID: 2801627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.671076
• LogD (pH = 7.4): 4.671076
• Log P: 4.671076
• Molar Refractivity: 84.8734 cm^3
• Polarizability: 31.69718 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true