ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C26H23ClN4O6 — CID 94863679

About ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 94863679) has the molecular formula C26H23ClN4O6 and a molecular weight of 522.95 g/mol. Its IUPAC name is ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
• PubChem CID: 94863679
• Molecular Formula: C26H23ClN4O6
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.13
• IUPAC Name: ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C26H23ClN4O6/c1-2-36-26(35)18-9-11-19(12-10-18)29-24(33)25(34)31-28-15-17-7-13-20(14-8-17)37-16-23(32)30-22-6-4-3-5-21(22)27/h3-15H,2,16H2,1H3,(H,29,33)(H,30,32)(H,31,34)/b28-15-
• InChIKey: OBVFWPIJYTWEGY-MBTHVWNTSA-N
• XLogP: 3.62
• TPSA: 135.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 94863679) is ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1.

What is the InChIKey of ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The InChIKey is OBVFWPIJYTWEGY-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H23ClN4O6/c1-2-36-26(35)18-9-11-19(12-10-18)29-24(33)25(34)31-28-15-17-7-13-20(14-8-17)37-16-23(32)30-22-6-4-3-5-21(22)27/h3-15H,2,16H2,1H3,(H,29,33)(H,30,32)(H,31,34)/b28-15-.

What are the key properties of ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 522.95 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(2Z)-2-[[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 94863679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).