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

C47H43Cl5N8O8 — CID 101320710

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide (PubChem CID 101320710) has the molecular formula C47H43Cl5N8O8 and a molecular weight of 1025.17 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide
• PubChem CID: 101320710
• Molecular Formula: C47H43Cl5N8O8
• Molecular Weight: 1025.17 g/mol
• Exact Mass: 1022.16
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide
• SMILES: COc1cc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5ccc(CCCl)c(OC)c5)ccc4Cl)C(C)=O)c(CCl)c3)c2)ccc1CCCl
• InChI: InChI=1S/C47H43Cl5N8O8/c1-25(61)42(59-57-38-20-29(7-12-35(38)51)44(63)53-33-9-5-27(15-17-48)40(22-33)67-3)46(65)55-32-11-14-37(31(19-32)24-50)56-47(66)43(26(2)62)60-58-39-21-30(8-13-36(39)52)45(64)54-34-10-6-28(16-18-49)41(23-34)68-4/h5-14,19-23,42-43H,15-18,24H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/b59-57+,60-58+
• InChIKey: NVQIWCIQRZYLEW-YGZNCWGHSA-N
• XLogP: 11.18
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.17
LogP ≤ 5	11.18
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-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide (CID 101320710) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide is COc1cc(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5ccc(CCCl)c(OC)c5)ccc4Cl)C(C)=O)c(CCl)c3)c2)ccc1CCCl.

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

The InChIKey is NVQIWCIQRZYLEW-YGZNCWGHSA-N. The full InChI is InChI=1S/C47H43Cl5N8O8/c1-25(61)42(59-57-38-20-29(7-12-35(38)51)44(63)53-33-9-5-27(15-17-48)40(22-33)67-3)46(65)55-32-11-14-37(31(19-32)24-50)56-47(66)43(26(2)62)60-58-39-21-30(8-13-36(39)52)45(64)54-34-10-6-28(16-18-49)41(23-34)68-4/h5-14,19-23,42-43H,15-18,24H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/b59-57+,60-58+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide has a molecular weight of 1025.17 g/mol, XLogP of 11.18, 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-[[4-(2-chloroethyl)-3-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-3-methoxyphenyl]benzamide is sourced from PubChem (CID 101320710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).