3-[({4-[N-(3-carboxyphenyl)carboximidoyl]phenyl}methylidene)amino]benzoic acid

• ChemBase ID: 107894
• Molecular Formular: C22H16N2O4
• Molecular Mass: 372.37344
• Monoisotopic Mass: 372.111007
• SMILES: OC(=O)c1cc(ccc1)/N=C/c1ccc(cc1)/C=N/c1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)/N=C/c1ccc(cc1)/C=N/c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H16N2O4/c25-21(26)17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-24-20-6-2-4-18(12-20)22(27)28/h1-14H,(H,25,26)(H,27,28)
• InChIKey: JAZTUPYMICDXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({4-[N-(3-carboxyphenyl)carboximidoyl]phenyl}methylidene)amino]benzoic acid
• IUPAC Traditional name: 3-[({4-[N-(3-carboxyphenyl)carboximidoyl]phenyl}methylidene)amino]benzoic acid
• Synonyms: N,N'-TEREPHTHALAYLIDENE-BIS(3-CARBOXYANILINE

Database IDs

• CAS Number: 104752-19-4
• PubChem SID: 162093792
• PubChem CID: 1380532

CALCULATED PROPERTIES

• Acid pKa: 4.2917857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1179013
• LogD (pH = 7.4): -0.43276846
• Log P: 5.0369334
• Molar Refractivity: 111.2296 cm^3
• Polarizability: 39.240242 Å^3
• Polar Surface Area: 99.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205369

MP Biomedicals Rare Chemical collection