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

C44H40Cl2N8O6 — CID 101321753

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide (PubChem CID 101321753) has the molecular formula C44H40Cl2N8O6 and a molecular weight of 847.76 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-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]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
• PubChem CID: 101321753
• Molecular Formula: C44H40Cl2N8O6
• Molecular Weight: 847.76 g/mol
• Exact Mass: 846.24
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
• SMILES: CCc1cc(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccccc3)ccc2Cl)C(C)=O)cc(CC)c1NC(=O)C(/N=N/c1cc(C(=O)Nc2ccccc2)ccc1Cl)C(C)=O
• InChI: InChI=1S/C44H40Cl2N8O6/c1-5-27-21-33(49-43(59)38(25(3)55)53-51-36-23-29(17-19-34(36)45)41(57)47-31-13-9-7-10-14-31)22-28(6-2)40(27)50-44(60)39(26(4)56)54-52-37-24-30(18-20-35(37)46)42(58)48-32-15-11-8-12-16-32/h7-24,38-39H,5-6H2,1-4H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)/b53-51+,54-52+
• InChIKey: XDGCODVUWAZVKG-NQOGYPPHSA-N
• XLogP: 9.98
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.76
LogP ≤ 5	9.98
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]-3,5-diethylanilino]-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]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide (CID 101321753) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-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]-3,5-diethylanilino]-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]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide is CCc1cc(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccccc3)ccc2Cl)C(C)=O)cc(CC)c1NC(=O)C(/N=N/c1cc(C(=O)Nc2ccccc2)ccc1Cl)C(C)=O.

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

The InChIKey is XDGCODVUWAZVKG-NQOGYPPHSA-N. The full InChI is InChI=1S/C44H40Cl2N8O6/c1-5-27-21-33(49-43(59)38(25(3)55)53-51-36-23-29(17-19-34(36)45)41(57)47-31-13-9-7-10-14-31)22-28(6-2)40(27)50-44(60)39(26(4)56)54-52-37-24-30(18-20-35(37)46)42(58)48-32-15-11-8-12-16-32/h7-24,38-39H,5-6H2,1-4H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)/b53-51+,54-52+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide has a molecular weight of 847.76 g/mol, XLogP of 9.98, 16 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]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide is sourced from PubChem (CID 101321753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).