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

C50H49Cl5N8O8 — CID 101321241

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide (PubChem CID 101321241) 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-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide
• PubChem CID: 101321241
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide
• SMILES: CCOc1ccc(NC(=O)c2cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(Cl)cc(C(=O)Nc5ccc(OCC)c(C(C)Cl)c5)c4)C(C)=O)c(C(C)Cl)c3)c2)cc1C(C)Cl
• InChI: InChI=1S/C50H49Cl5N8O8/c1-8-70-43-14-11-35(23-40(43)26(4)52)56-47(66)30-16-32(54)20-37(18-30)60-62-45(28(6)64)49(68)58-34-10-13-42(39(22-34)25(3)51)59-50(69)46(29(7)65)63-61-38-19-31(17-33(55)21-38)48(67)57-36-12-15-44(71-9-2)41(24-36)27(5)53/h10-27,45-46H,8-9H2,1-7H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/b62-60+,63-61+
• InChIKey: XNEJBANUXGAIFH-ZNNNLQEISA-N
• XLogP: 13.55
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	13.55
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-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide (CID 101321241) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide.

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

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide is CCOc1ccc(NC(=O)c2cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(Cl)cc(C(=O)Nc5ccc(OCC)c(C(C)Cl)c5)c4)C(C)=O)c(C(C)Cl)c3)c2)cc1C(C)Cl.

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

The InChIKey is XNEJBANUXGAIFH-ZNNNLQEISA-N. The full InChI is InChI=1S/C50H49Cl5N8O8/c1-8-70-43-14-11-35(23-40(43)26(4)52)56-47(66)30-16-32(54)20-37(18-30)60-62-45(28(6)64)49(68)58-34-10-13-42(39(22-34)25(3)51)59-50(69)46(29(7)65)63-61-38-19-31(17-33(55)21-38)48(67)57-36-12-15-44(71-9-2)41(24-36)27(5)53/h10-27,45-46H,8-9H2,1-7H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/b62-60+,63-61+.

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide has a molecular weight of 1067.25 g/mol, XLogP of 13.55, 21 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-[[3-(1-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-4-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).