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

C48H45Cl5N8O8 — CID 101321078

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide (PubChem CID 101321078) 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)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide
• PubChem CID: 101321078
• 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)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide
• SMILES: COc1cccc(CCCl)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(CCCl)cccc4OC)c3)C(C)=O)c(C(C)Cl)c2)c1
• InChI: InChI=1S/C48H45Cl5N8O8/c1-25(51)37-24-34(54-47(66)41(26(2)62)60-58-35-20-30(18-32(52)22-35)45(64)56-43-28(14-16-49)8-6-10-39(43)68-4)12-13-38(37)55-48(67)42(27(3)63)61-59-36-21-31(19-33(53)23-36)46(65)57-44-29(15-17-50)9-7-11-40(44)69-5/h6-13,18-25,41-42H,14-17H2,1-5H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+
• InChIKey: SQGWNYIVVOYAOY-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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide (CID 101321078) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide.

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

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide is COc1cccc(CCCl)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(CCCl)cccc4OC)c3)C(C)=O)c(C(C)Cl)c2)c1.

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

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-6-methoxyphenyl]benzamide is sourced from PubChem (CID 101321078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).