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

C48H45Cl5N8O8 — CID 101321032

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide (PubChem CID 101321032) has the molecular formula C48H45Cl5N8O8 and a molecular weight of 1039.20 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide
• PubChem CID: 101321032
• Molecular Formula: C48H45Cl5N8O8
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1036.18
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide
• SMILES: COc1cccc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5cccc(OC)c5CCCl)ccc4Cl)C(C)=O)c(C(C)Cl)c3)c2)c1CCCl
• InChI: InChI=1S/C48H45Cl5N8O8/c1-25(51)33-24-30(54-47(66)43(26(2)62)60-58-39-22-28(12-15-34(39)52)45(64)55-36-8-6-10-41(68-4)31(36)18-20-49)14-17-38(33)57-48(67)44(27(3)63)61-59-40-23-29(13-16-35(40)53)46(65)56-37-9-7-11-42(69-5)32(37)19-21-50/h6-17,22-25,43-44H,18-21H2,1-5H3,(H,54,66)(H,55,64)(H,56,65)(H,57,67)/b60-58+,61-59+
• InChIKey: KBIQQACPEYYWLP-JEAZKISVSA-N
• XLogP: 11.74
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.20
LogP ≤ 5	11.74
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 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide (CID 101321032) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide is COc1cccc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5cccc(OC)c5CCCl)ccc4Cl)C(C)=O)c(C(C)Cl)c3)c2)c1CCCl.

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

The InChIKey is KBIQQACPEYYWLP-JEAZKISVSA-N. The full InChI is InChI=1S/C48H45Cl5N8O8/c1-25(51)33-24-30(54-47(66)43(26(2)62)60-58-39-22-28(12-15-34(39)52)45(64)55-36-8-6-10-41(68-4)31(36)18-20-49)14-17-38(33)57-48(67)44(27(3)63)61-59-40-23-29(13-16-35(40)53)46(65)56-37-9-7-11-42(69-5)32(37)19-21-50/h6-17,22-25,43-44H,18-21H2,1-5H3,(H,54,66)(H,55,64)(H,56,65)(H,57,67)/b60-58+,61-59+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide has a molecular weight of 1039.20 g/mol, XLogP of 11.74, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-methoxyphenyl]benzamide is sourced from PubChem (CID 101321032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).