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

C50H49Cl5N8O8 — CID 101321266

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide (PubChem CID 101321266) has the molecular formula C50H49Cl5N8O8 and a molecular weight of 1067.25 g/mol. Its IUPAC name is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide
• PubChem CID: 101321266
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide
• SMILES: CCOc1ccc(CCCl)cc1NC(=O)c1cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(Cl)cc(C(=O)Nc4cc(CCCl)ccc4OCC)c3)C(C)=O)c(CCCl)c2)c1
• InChI: InChI=1S/C50H49Cl5N8O8/c1-5-70-43-11-7-30(13-16-51)19-41(43)58-47(66)33-21-35(54)26-38(24-33)60-62-45(28(3)64)49(68)56-37-9-10-40(32(23-37)15-18-53)57-50(69)46(29(4)65)63-61-39-25-34(22-36(55)27-39)48(67)59-42-20-31(14-17-52)8-12-44(42)71-6-2/h7-12,19-27,45-46H,5-6,13-18H2,1-4H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+
• InChIKey: XVEDNIXFQUQCND-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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide (CID 101321266) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide.

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

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide is CCOc1ccc(CCCl)cc1NC(=O)c1cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(Cl)cc(C(=O)Nc4cc(CCCl)ccc4OCC)c3)C(C)=O)c(CCCl)c2)c1.

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

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

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[5-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[5-(2-chloroethyl)-2-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).