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

C50H49Cl5N8O8 — CID 101321212

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide (PubChem CID 101321212) has the molecular formula C50H49Cl5N8O8 and a molecular weight of 1067.25 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide
• PubChem CID: 101321212
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide
• SMILES: CCOc1cccc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5cccc(OCC)c5CCCl)ccc4Cl)C(C)=O)c(CCCl)c3)c2)c1CCCl
• InChI: InChI=1S/C50H49Cl5N8O8/c1-5-70-43-11-7-9-39(34(43)20-23-52)58-47(66)31-13-16-36(54)41(26-31)60-62-45(28(3)64)49(68)56-33-15-18-38(30(25-33)19-22-51)57-50(69)46(29(4)65)63-61-42-27-32(14-17-37(42)55)48(67)59-40-10-8-12-44(71-6-2)35(40)21-24-53/h7-18,25-27,45-46H,5-6,19-24H2,1-4H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+
• InChIKey: NMRIYNICYNZZEP-ZNNNLQEISA-N
• XLogP: 12.00
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	12.00
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 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide (CID 101321212) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide is CCOc1cccc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5cccc(OCC)c5CCCl)ccc4Cl)C(C)=O)c(CCCl)c3)c2)c1CCCl.

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

The InChIKey is NMRIYNICYNZZEP-ZNNNLQEISA-N. The full InChI is InChI=1S/C50H49Cl5N8O8/c1-5-70-43-11-7-9-39(34(43)20-23-52)58-47(66)31-13-16-36(54)41(26-31)60-62-45(28(3)64)49(68)56-33-15-18-38(30(25-33)19-22-51)57-50(69)46(29(4)65)63-61-42-27-32(14-17-37(42)55)48(67)59-40-10-8-12-44(71-6-2)35(40)21-24-53/h7-18,25-27,45-46H,5-6,19-24H2,1-4H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide has a molecular weight of 1067.25 g/mol, XLogP of 12.00, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).