4-{[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}-3-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)benzoic acid iron

• ChemBase ID: 4354
• Molecular Formular: C21H16FeN2O4
• Molecular Mass: 416.20774
• Monoisotopic Mass: 416.0459445
• SMILES: [Fe].OC(=O)c1cc(N/C=C\2/C=CC=CC2=O)c(N/C=C\2/C=CC=CC2=O)cc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)N/C=C\1/C=CC=CC1=O)N/C=C\1/C=CC=CC1=O.[Fe]
• InChI: InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,22-23H,(H,26,27);/b15-12-,16-13-
• InChIKey: GEFMEPPVIDULAZ-UUZLJJPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}-3-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)benzoic acid iron
• IUPAC Traditional name: 3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)benzoic acid iron
• Synonyms: Salophen-10-carboxylate iron chelate

Database IDs

• PubChem SID: 160967786; 46507216
• PubChem CID: 23644336

CALCULATED PROPERTIES

• Acid pKa: 5.3270464
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1270542
• LogD (pH = 7.4): 0.46123433
• Log P: 2.5229235
• Molar Refractivity: 110.805 cm^3
• Polarizability: 37.95011 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB04810

Drug information: experimental