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

C50H49Cl5N8O8 — CID 101321274

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide (PubChem CID 101321274) 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-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide
• PubChem CID: 101321274
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide
• SMILES: CCOc1ccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5ccc(OCC)cc5CCCl)c4)C(C)=O)c(C(C)Cl)c3)ccc2Cl)c(CCCl)c1
• InChI: InChI=1S/C50H49Cl5N8O8/c1-6-70-35-11-16-42(30(22-35)18-20-51)57-47(66)38-25-33(8-13-40(38)54)60-62-45(28(4)64)49(68)56-32-10-15-44(37(24-32)27(3)53)59-50(69)46(29(5)65)63-61-34-9-14-41(55)39(26-34)48(67)58-43-17-12-36(71-7-2)23-31(43)19-21-52/h8-17,22-27,45-46H,6-7,18-21H2,1-5H3,(H,56,68)(H,57,66)(H,58,67)(H,59,69)/b62-60+,63-61+
• InChIKey: LNQMJSQPHZSHLP-ZNNNLQEISA-N
• XLogP: 12.52
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	12.52
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-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide (CID 101321274) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide is CCOc1ccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5ccc(OCC)cc5CCCl)c4)C(C)=O)c(C(C)Cl)c3)ccc2Cl)c(CCCl)c1.

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

The InChIKey is LNQMJSQPHZSHLP-ZNNNLQEISA-N. The full InChI is InChI=1S/C50H49Cl5N8O8/c1-6-70-35-11-16-42(30(22-35)18-20-51)57-47(66)38-25-33(8-13-40(38)54)60-62-45(28(4)64)49(68)56-32-10-15-44(37(24-32)27(3)53)59-50(69)46(29(5)65)63-61-34-9-14-41(55)39(26-34)48(67)58-43-17-12-36(71-7-2)23-31(43)19-21-52/h8-17,22-27,45-46H,6-7,18-21H2,1-5H3,(H,56,68)(H,57,66)(H,58,67)(H,59,69)/b62-60+,63-61+.

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide has a molecular weight of 1067.25 g/mol, XLogP of 12.52, 23 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-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).