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

C49H47Cl5N8O8 — CID 101320774

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide (PubChem CID 101320774) has the molecular formula C49H47Cl5N8O8 and a molecular weight of 1053.23 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide
• PubChem CID: 101320774
• Molecular Formula: C49H47Cl5N8O8
• Molecular Weight: 1053.23 g/mol
• Exact Mass: 1050.20
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide
• SMILES: CCOc1ccc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5ccc(OCC)cc5CCCl)ccc4Cl)C(C)=O)c(CCl)c3)c2)c(CCCl)c1
• InChI: InChI=1S/C49H47Cl5N8O8/c1-5-69-35-10-15-39(29(22-35)17-19-50)56-46(65)31-7-12-37(53)42(24-31)59-61-44(27(3)63)48(67)55-34-9-14-41(33(21-34)26-52)58-49(68)45(28(4)64)62-60-43-25-32(8-13-38(43)54)47(66)57-40-16-11-36(70-6-2)23-30(40)18-20-51/h7-16,21-25,44-45H,5-6,17-20,26H2,1-4H3,(H,55,67)(H,56,65)(H,57,66)(H,58,68)/b61-59+,62-60+
• InChIKey: SIWOANHOHRZJNB-SETLJMOUSA-N
• XLogP: 11.96
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.23
LogP ≤ 5	11.96
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)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide (CID 101320774) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide is CCOc1ccc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5ccc(OCC)cc5CCCl)ccc4Cl)C(C)=O)c(CCl)c3)c2)c(CCCl)c1.

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

The InChIKey is SIWOANHOHRZJNB-SETLJMOUSA-N. The full InChI is InChI=1S/C49H47Cl5N8O8/c1-5-69-35-10-15-39(29(22-35)17-19-50)56-46(65)31-7-12-37(53)42(24-31)59-61-44(27(3)63)48(67)55-34-9-14-41(33(21-34)26-52)58-49(68)45(28(4)64)62-60-43-25-32(8-13-38(43)54)47(66)57-40-16-11-36(70-6-2)23-30(40)18-20-51/h7-16,21-25,44-45H,5-6,17-20,26H2,1-4H3,(H,55,67)(H,56,65)(H,57,66)(H,58,68)/b61-59+,62-60+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide has a molecular weight of 1053.23 g/mol, XLogP of 11.96, 23 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)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide is sourced from PubChem (CID 101320774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).