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

C48H45Cl5N8O8 — CID 101320988

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide (PubChem CID 101320988) 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-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide
• PubChem CID: 101320988
• Molecular Formula: C48H45Cl5N8O8
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1036.18
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide
• SMILES: CCOc1cc(CCl)ccc1NC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(Cl)c(C(=O)Nc4ccc(CCl)cc4OCC)c3)C(C)=O)c(CCCl)c2)ccc1Cl
• InChI: InChI=1S/C48H45Cl5N8O8/c1-5-68-41-19-28(24-50)7-14-39(41)56-45(64)34-22-32(9-12-36(34)52)58-60-43(26(3)62)47(66)54-31-11-16-38(30(21-31)17-18-49)55-48(67)44(27(4)63)61-59-33-10-13-37(53)35(23-33)46(65)57-40-15-8-29(25-51)20-42(40)69-6-2/h7-16,19-23,43-44H,5-6,17-18,24-25H2,1-4H3,(H,54,66)(H,55,67)(H,56,64)(H,57,65)/b60-58+,61-59+
• InChIKey: UPSBANYMBQMOGF-JEAZKISVSA-N
• XLogP: 11.91
• 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	11.91
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-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide (CID 101320988) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide is CCOc1cc(CCl)ccc1NC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(Cl)c(C(=O)Nc4ccc(CCl)cc4OCC)c3)C(C)=O)c(CCCl)c2)ccc1Cl.

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

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide has a molecular weight of 1039.20 g/mol, XLogP of 11.91, 22 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-[[4-(chloromethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)-2-ethoxyphenyl]benzamide is sourced from PubChem (CID 101320988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).