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

C46H42Cl4N8O6 — CID 101321858

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide (PubChem CID 101321858) has the molecular formula C46H42Cl4N8O6 and a molecular weight of 944.70 g/mol. Its IUPAC name is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide
• PubChem CID: 101321858
• Molecular Formula: C46H42Cl4N8O6
• Molecular Weight: 944.70 g/mol
• Exact Mass: 942.20
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide
• SMILES: CC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2cccc(C(C)Cl)c2)c1)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3cccc(C(C)Cl)c3)c2)C(C)=O)c(C)c1
• InChI: InChI=1S/C46H42Cl4N8O6/c1-23-13-37(53-45(63)41(27(5)59)57-55-38-19-31(15-33(49)21-38)43(61)51-35-11-7-9-29(17-35)25(3)47)14-24(2)40(23)54-46(64)42(28(6)60)58-56-39-20-32(16-34(50)22-39)44(62)52-36-12-8-10-30(18-36)26(4)48/h7-22,25-26,41-42H,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+
• InChIKey: QIWRRNIKUWQAMT-NCCSDIRBSA-N
• XLogP: 12.07
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.70
LogP ≤ 5	12.07
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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide (CID 101321858) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide.

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

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide is CC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2cccc(C(C)Cl)c2)c1)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3cccc(C(C)Cl)c3)c2)C(C)=O)c(C)c1.

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

The InChIKey is QIWRRNIKUWQAMT-NCCSDIRBSA-N. The full InChI is InChI=1S/C46H42Cl4N8O6/c1-23-13-37(53-45(63)41(27(5)59)57-55-38-19-31(15-33(49)21-38)43(61)51-35-11-7-9-29(17-35)25(3)47)14-24(2)40(23)54-46(64)42(28(6)60)58-56-39-20-32(16-34(50)22-39)44(62)52-36-12-8-10-30(18-36)26(4)48/h7-22,25-26,41-42H,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+.

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide has a molecular weight of 944.70 g/mol, XLogP of 12.07, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)phenyl]benzamide is sourced from PubChem (CID 101321858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).