5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid

C26H22N4O6 — CID 142865247

About 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid

5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid (PubChem CID 142865247) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
• PubChem CID: 142865247
• Molecular Formula: C26H22N4O6
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.15
• IUPAC Name: 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
• SMILES: [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(-c2ccccc2C)c(N(C)C(=O)OC)cc1O
• InChI: InChI=1S/C26H22N4O6/c1-14-6-4-5-7-16(14)17-11-19(22(31)12-21(17)30(2)26(35)36-3)23(28)24(32)29-20-9-8-15(13-27)10-18(20)25(33)34/h4-12,28,31H,1-3H3,(H,29,32)(H,33,34)/b28-23-
• InChIKey: OCJYCLRVHHWNJY-NFFVHWSESA-N
• XLogP: 4.15
• TPSA: 163.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid?

The IUPAC name of 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid (CID 142865247) is 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid.

What is the SMILES notation for 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid?

The canonical SMILES for 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(-c2ccccc2C)c(N(C)C(=O)OC)cc1O.

What is the InChIKey of 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid?

The InChIKey is OCJYCLRVHHWNJY-NFFVHWSESA-N. The full InChI is InChI=1S/C26H22N4O6/c1-14-6-4-5-7-16(14)17-11-19(22(31)12-21(17)30(2)26(35)36-3)23(28)24(32)29-20-9-8-15(13-27)10-18(20)25(33)34/h4-12,28,31H,1-3H3,(H,29,32)(H,33,34)/b28-23-.

What are the key properties of 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid?

5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid has a molecular weight of 486.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid is sourced from PubChem (CID 142865247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).