4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide

C46H42Cl4N8O6 — CID 101321855

About 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide (PubChem CID 101321855) has the molecular formula C46H42Cl4N8O6 and a molecular weight of 944.70 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide
• PubChem CID: 101321855
• Molecular Formula: C46H42Cl4N8O6
• Molecular Weight: 944.70 g/mol
• Exact Mass: 942.20
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide
• SMILES: CC(=O)C(/N=N/c1cc(C(=O)Nc2ccc(CCCl)cc2)ccc1Cl)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccc(CCCl)cc3)ccc2Cl)C(C)=O)c(C)c1
• InChI: InChI=1S/C46H42Cl4N8O6/c1-25-21-35(53-45(63)41(27(3)59)57-55-38-23-31(9-15-36(38)49)43(61)51-33-11-5-29(6-12-33)17-19-47)22-26(2)40(25)54-46(64)42(28(4)60)58-56-39-24-32(10-16-37(39)50)44(62)52-34-13-7-30(8-14-34)18-20-48/h5-16,21-24,41-42H,17-20H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+
• InChIKey: YPZTXQZGYUSYIN-NCCSDIRBSA-N
• XLogP: 11.04
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.70
LogP ≤ 5	11.04
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': 'alkyl_halide', '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-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide (CID 101321855) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide?

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide is CC(=O)C(/N=N/c1cc(C(=O)Nc2ccc(CCCl)cc2)ccc1Cl)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccc(CCCl)cc3)ccc2Cl)C(C)=O)c(C)c1.

What is the InChIKey of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide?

The InChIKey is YPZTXQZGYUSYIN-NCCSDIRBSA-N. The full InChI is InChI=1S/C46H42Cl4N8O6/c1-25-21-35(53-45(63)41(27(3)59)57-55-38-23-31(9-15-36(38)49)43(61)51-33-11-5-29(6-12-33)17-19-47)22-26(2)40(25)54-46(64)42(28(4)60)58-56-39-24-32(10-16-37(39)50)44(62)52-34-13-7-30(8-14-34)18-20-48/h5-16,21-24,41-42H,17-20H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+.

What are the key properties of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide?

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide has a molecular weight of 944.70 g/mol, XLogP of 11.04, 18 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-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide is sourced from PubChem (CID 101321855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).