[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate

C29H20Cl2N4O6 — CID 126232173

About [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate

[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate (PubChem CID 126232173) has the molecular formula C29H20Cl2N4O6 and a molecular weight of 591.41 g/mol. Its IUPAC name is [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
• PubChem CID: 126232173
• Molecular Formula: C29H20Cl2N4O6
• Molecular Weight: 591.41 g/mol
• Exact Mass: 590.08
• IUPAC Name: [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
• SMILES: Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OC(=O)c3ccc(Cl)cc3Cl)cc2)c1
• InChI: InChI=1S/C29H20Cl2N4O6/c1-17-3-2-4-19(13-17)27(36)33-22-8-5-18(6-9-22)28(37)34-32-16-20-14-23(35(39)40)10-12-26(20)41-29(38)24-11-7-21(30)15-25(24)31/h2-16H,1H3,(H,33,36)(H,34,37)/b32-16+
• InChIKey: RXLJNPITYVICRW-KPGMTVGESA-N
• XLogP: 6.45
• TPSA: 140.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.41
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate (CID 126232173) is [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate is Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OC(=O)c3ccc(Cl)cc3Cl)cc2)c1.

What is the InChIKey of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate?

The InChIKey is RXLJNPITYVICRW-KPGMTVGESA-N. The full InChI is InChI=1S/C29H20Cl2N4O6/c1-17-3-2-4-19(13-17)27(36)33-22-8-5-18(6-9-22)28(37)34-32-16-20-14-23(35(39)40)10-12-26(20)41-29(38)24-11-7-21(30)15-25(24)31/h2-16H,1H3,(H,33,36)(H,34,37)/b32-16+.

What are the key properties of [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate?

[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate has a molecular weight of 591.41 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126232173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).