2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide

C42H36Cl2N8O6 — CID 101321736

About 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide (PubChem CID 101321736) has the molecular formula C42H36Cl2N8O6 and a molecular weight of 819.71 g/mol. Its IUPAC name is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
• PubChem CID: 101321736
• Molecular Formula: C42H36Cl2N8O6
• Molecular Weight: 819.71 g/mol
• Exact Mass: 818.21
• IUPAC Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
• SMILES: CC(=O)C(/N=N/c1cccc(C(=O)Nc2ccccc2)c1Cl)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cccc(C(=O)Nc3ccccc3)c2Cl)C(C)=O)c(C)c1C
• InChI: InChI=1S/C42H36Cl2N8O6/c1-23-24(2)32(48-42(58)38(26(4)54)52-50-34-20-12-18-30(36(34)44)40(56)46-28-15-9-6-10-16-28)22-21-31(23)47-41(57)37(25(3)53)51-49-33-19-11-17-29(35(33)43)39(55)45-27-13-7-5-8-14-27/h5-22,37-38H,1-4H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/b51-49+,52-50+
• InChIKey: AZWZEHXTKYZAKJ-BILXIUEVSA-N
• XLogP: 9.47
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.71
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

The IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide (CID 101321736) is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide.

What is the SMILES notation for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

The canonical SMILES for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide is CC(=O)C(/N=N/c1cccc(C(=O)Nc2ccccc2)c1Cl)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cccc(C(=O)Nc3ccccc3)c2Cl)C(C)=O)c(C)c1C.

What is the InChIKey of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

The InChIKey is AZWZEHXTKYZAKJ-BILXIUEVSA-N. The full InChI is InChI=1S/C42H36Cl2N8O6/c1-23-24(2)32(48-42(58)38(26(4)54)52-50-34-20-12-18-30(36(34)44)40(56)46-28-15-9-6-10-16-28)22-21-31(23)47-41(57)37(25(3)53)51-49-33-19-11-17-29(35(33)43)39(55)45-27-13-7-5-8-14-27/h5-22,37-38H,1-4H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/b51-49+,52-50+.

What are the key properties of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide has a molecular weight of 819.71 g/mol, XLogP of 9.47, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide is sourced from PubChem (CID 101321736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).