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

C48H45Cl5N8O8 — CID 101321131

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide (PubChem CID 101321131) has the molecular formula C48H45Cl5N8O8 and a molecular weight of 1039.20 g/mol. Its IUPAC name is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide
• PubChem CID: 101321131
• Molecular Formula: C48H45Cl5N8O8
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1036.18
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide
• SMILES: COc1cccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(OC)c5C(C)Cl)c4)C(C)=O)c(CCCl)c3)ccc2Cl)c1C(C)Cl
• InChI: InChI=1S/C48H45Cl5N8O8/c1-24(50)41-37(9-7-11-39(41)68-5)56-45(64)32-22-30(13-16-34(32)52)58-60-43(26(3)62)47(66)54-29-15-18-36(28(21-29)19-20-49)55-48(67)44(27(4)63)61-59-31-14-17-35(53)33(23-31)46(65)57-38-10-8-12-40(69-6)42(38)25(2)51/h7-18,21-25,43-44H,19-20H2,1-6H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+
• InChIKey: VRTZZJWNUAFNDA-JEAZKISVSA-N
• XLogP: 12.26
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.20
LogP ≤ 5	12.26
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-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide (CID 101321131) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide is COc1cccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(OC)c5C(C)Cl)c4)C(C)=O)c(CCCl)c3)ccc2Cl)c1C(C)Cl.

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

The InChIKey is VRTZZJWNUAFNDA-JEAZKISVSA-N. The full InChI is InChI=1S/C48H45Cl5N8O8/c1-24(50)41-37(9-7-11-39(41)68-5)56-45(64)32-22-30(13-16-34(32)52)58-60-43(26(3)62)47(66)54-29-15-18-36(28(21-29)19-20-49)55-48(67)44(27(4)63)61-59-31-14-17-35(53)33(23-31)46(65)57-38-10-8-12-40(69-6)42(38)25(2)51/h7-18,21-25,43-44H,19-20H2,1-6H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+.

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide has a molecular weight of 1039.20 g/mol, XLogP of 12.26, 20 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-(1-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-3-methoxyphenyl]benzamide is sourced from PubChem (CID 101321131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).