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

C50H49Cl5N8O8 — CID 101321279

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide (PubChem CID 101321279) 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-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide
• PubChem CID: 101321279
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide
• SMILES: CCOc1c(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(C(C)Cl)c5OCC)c4)C(C)=O)c(C(C)Cl)c3)ccc2Cl)cccc1C(C)Cl
• InChI: InChI=1S/C50H49Cl5N8O8/c1-8-70-45-33(25(3)51)12-10-14-41(45)58-47(66)36-23-31(16-19-38(36)54)60-62-43(28(6)64)49(68)56-30-18-21-40(35(22-30)27(5)53)57-50(69)44(29(7)65)63-61-32-17-20-39(55)37(24-32)48(67)59-42-15-11-13-34(26(4)52)46(42)71-9-2/h10-27,43-44H,8-9H2,1-7H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+
• InChIKey: XDIHDHLPAHGWQV-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 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide (CID 101321279) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide is CCOc1c(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(C(C)Cl)c5OCC)c4)C(C)=O)c(C(C)Cl)c3)ccc2Cl)cccc1C(C)Cl.

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

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

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-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 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(1-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(1-chloroethyl)-2-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).