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

C50H49Cl5N8O8 — CID 101321305

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide (PubChem CID 101321305) has the molecular formula C50H49Cl5N8O8 and a molecular weight of 1067.25 g/mol. Its IUPAC name is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide
• PubChem CID: 101321305
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide
• SMILES: CCOc1ccc(C(C)Cl)cc1NC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(Cl)c(C(=O)Nc4cc(C(C)Cl)ccc4OCC)c3)C(C)=O)c(CCCl)c2)ccc1Cl
• InChI: InChI=1S/C50H49Cl5N8O8/c1-7-70-43-17-9-30(26(3)52)22-41(43)58-47(66)36-24-34(11-14-38(36)54)60-62-45(28(5)64)49(68)56-33-13-16-40(32(21-33)19-20-51)57-50(69)46(29(6)65)63-61-35-12-15-39(55)37(25-35)48(67)59-42-23-31(27(4)53)10-18-44(42)71-8-2/h9-18,21-27,45-46H,7-8,19-20H2,1-6H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+
• InChIKey: NZIPMCXESLVQIS-ZNNNLQEISA-N
• XLogP: 13.04
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide (CID 101321305) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide is CCOc1ccc(C(C)Cl)cc1NC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(Cl)c(C(=O)Nc4cc(C(C)Cl)ccc4OCC)c3)C(C)=O)c(CCCl)c2)ccc1Cl.

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

The InChIKey is NZIPMCXESLVQIS-ZNNNLQEISA-N. The full InChI is InChI=1S/C50H49Cl5N8O8/c1-7-70-43-17-9-30(26(3)52)22-41(43)58-47(66)36-24-34(11-14-38(36)54)60-62-45(28(5)64)49(68)56-33-13-16-40(32(21-33)19-20-51)57-50(69)46(29(6)65)63-61-35-12-15-39(55)37(25-35)48(67)59-42-23-31(27(4)53)10-18-44(42)71-8-2/h9-18,21-27,45-46H,7-8,19-20H2,1-6H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+.

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide has a molecular weight of 1067.25 g/mol, XLogP of 13.04, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[5-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(1-chloroethyl)-2-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).