2-methoxy-N-({4-[N-(2-methoxy-4-nitrophenyl)carboximidoyl]phenyl}methylidene)-4-nitroaniline

• ChemBase ID: 107917
• Molecular Formular: C22H18N4O6
• Molecular Mass: 434.40152
• Monoisotopic Mass: 434.12263432
• SMILES: COc1c(ccc(c1)[N+](=O)[O-])/N=C/c1ccc(cc1)/C=N/c1c(OC)cc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1/N=C/c1ccc(cc1)/C=N/c1ccc(cc1OC)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C22H18N4O6/c1-31-21-11-17(25(27)28)7-9-19(21)23-13-15-3-5-16(6-4-15)14-24-20-10-8-18(26(29)30)12-22(20)32-2/h3-14H,1-2H3
• InChIKey: HFSFGVIBVDLEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({4-[N-(2-methoxy-4-nitrophenyl)carboximidoyl]phenyl}methylidene)-4-nitroaniline
• IUPAC Traditional name: 2-methoxy-N-({4-[N-(2-methoxy-4-nitrophenyl)carboximidoyl]phenyl}methylidene)-4-nitroaniline
• Synonyms: N,N'-TEREPHTHALYLIDENE-BIS(2-METHOXY-4-NITROANILINE

Database IDs

• PubChem SID: 162105741
• PubChem CID: 330213

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.2863913
• LogD (pH = 7.4): 5.2863936
• Log P: 5.2863936
• Molar Refractivity: 124.293 cm^3
• Polarizability: 43.40135 Å^3
• Polar Surface Area: 134.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205469

MP Biomedicals Rare Chemical collection