4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide

C40H32Cl2N8O6 — CID 101374336

About 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide (PubChem CID 101374336) has the molecular formula C40H32Cl2N8O6 and a molecular weight of 791.65 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
• PubChem CID: 101374336
• Molecular Formula: C40H32Cl2N8O6
• Molecular Weight: 791.65 g/mol
• Exact Mass: 790.18
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
• SMILES: CC(=O)C(/N=N/c1cc(C(=O)Nc2ccccc2)ccc1Cl)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccccc3)ccc2Cl)C(C)=O)cc1
• InChI: InChI=1S/C40H32Cl2N8O6/c1-23(51)35(49-47-33-21-25(13-19-31(33)41)37(53)43-27-9-5-3-6-10-27)39(55)45-29-15-17-30(18-16-29)46-40(56)36(24(2)52)50-48-34-22-26(14-20-32(34)42)38(54)44-28-11-7-4-8-12-28/h3-22,35-36H,1-2H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/b49-47+,50-48+
• InChIKey: BXKCMNKSTCEVDZ-RYZURTRPSA-N
• XLogP: 8.86
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.65
LogP ≤ 5	8.86
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 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide (CID 101374336) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide.

What is the SMILES notation for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide is CC(=O)C(/N=N/c1cc(C(=O)Nc2ccccc2)ccc1Cl)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccccc3)ccc2Cl)C(C)=O)cc1.

What is the InChIKey of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

The InChIKey is BXKCMNKSTCEVDZ-RYZURTRPSA-N. The full InChI is InChI=1S/C40H32Cl2N8O6/c1-23(51)35(49-47-33-21-25(13-19-31(33)41)37(53)43-27-9-5-3-6-10-27)39(55)45-29-15-17-30(18-16-29)46-40(56)36(24(2)52)50-48-34-22-26(14-20-32(34)42)38(54)44-28-11-7-4-8-12-28/h3-22,35-36H,1-2H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/b49-47+,50-48+.

What are the key properties of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide?

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide has a molecular weight of 791.65 g/mol, XLogP of 8.86, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide is sourced from PubChem (CID 101374336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).