3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide

C50H49Cl5N8O8 — CID 101321257

About 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide (PubChem CID 101321257) 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-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide
• PubChem CID: 101321257
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide
• SMILES: CCOc1cccc(C(C)Cl)c1NC(=O)c1cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(Cl)cc(C(=O)Nc4c(OCC)cccc4C(C)Cl)c3)C(C)=O)c(CCCl)c2)c1
• InChI: InChI=1S/C50H49Cl5N8O8/c1-7-70-41-13-9-11-38(26(3)52)45(41)58-47(66)31-19-33(54)24-36(22-31)60-62-43(28(5)64)49(68)56-35-15-16-40(30(21-35)17-18-51)57-50(69)44(29(6)65)63-61-37-23-32(20-34(55)25-37)48(67)59-46-39(27(4)53)12-10-14-42(46)71-8-2/h9-16,19-27,43-44H,7-8,17-18H2,1-6H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+
• InChIKey: DMXZLQZAXSBZGG-ZNNNLQEISA-N
• XLogP: 13.04
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	13.04
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-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide (CID 101321257) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide.

What is the SMILES notation for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide is CCOc1cccc(C(C)Cl)c1NC(=O)c1cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(Cl)cc(C(=O)Nc4c(OCC)cccc4C(C)Cl)c3)C(C)=O)c(CCCl)c2)c1.

What is the InChIKey of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

The InChIKey is DMXZLQZAXSBZGG-ZNNNLQEISA-N. The full InChI is InChI=1S/C50H49Cl5N8O8/c1-7-70-41-13-9-11-38(26(3)52)45(41)58-47(66)31-19-33(54)24-36(22-31)60-62-43(28(5)64)49(68)56-35-15-16-40(30(21-35)17-18-51)57-50(69)44(29(6)65)63-61-37-23-32(20-34(55)25-37)48(67)59-46-39(27(4)53)12-10-14-42(46)71-8-2/h9-16,19-27,43-44H,7-8,17-18H2,1-6H3,(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-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide has a molecular weight of 1067.25 g/mol, XLogP of 13.04, 22 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-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).