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

C48H45Cl5N8O8 — CID 101321096

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide (PubChem CID 101321096) has the molecular formula C48H45Cl5N8O8 and a molecular weight of 1039.20 g/mol. Its IUPAC name is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide
• PubChem CID: 101321096
• Molecular Formula: C48H45Cl5N8O8
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1036.18
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide
• SMILES: COc1ccc(CCCl)c(NC(=O)c2cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(Cl)cc(C(=O)Nc5cc(OC)ccc5CCCl)c4)C(C)=O)c(CCCl)c3)c2)c1
• InChI: InChI=1S/C48H45Cl5N8O8/c1-26(62)43(60-58-36-20-31(17-33(52)22-36)45(64)56-41-24-38(68-3)8-5-28(41)11-14-49)47(66)54-35-7-10-40(30(19-35)13-16-51)55-48(67)44(27(2)63)61-59-37-21-32(18-34(53)23-37)46(65)57-42-25-39(69-4)9-6-29(42)12-15-50/h5-10,17-25,43-44H,11-16H2,1-4H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+
• InChIKey: IXOOYIBNTHATET-JEAZKISVSA-N
• XLogP: 11.22
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.20
LogP ≤ 5	11.22
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-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide (CID 101321096) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide.

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

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide is COc1ccc(CCCl)c(NC(=O)c2cc(Cl)cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(Cl)cc(C(=O)Nc5cc(OC)ccc5CCCl)c4)C(C)=O)c(CCCl)c3)c2)c1.

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

The InChIKey is IXOOYIBNTHATET-JEAZKISVSA-N. The full InChI is InChI=1S/C48H45Cl5N8O8/c1-26(62)43(60-58-36-20-31(17-33(52)22-36)45(64)56-41-24-38(68-3)8-5-28(41)11-14-49)47(66)54-35-7-10-40(30(19-35)13-16-51)55-48(67)44(27(2)63)61-59-37-21-32(18-34(53)23-37)46(65)57-42-25-39(69-4)9-6-29(42)12-15-50/h5-10,17-25,43-44H,11-16H2,1-4H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+.

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide has a molecular weight of 1039.20 g/mol, XLogP of 11.22, 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-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide is sourced from PubChem (CID 101321096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).