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

C47H43Cl5N8O8 — CID 101320636

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide (PubChem CID 101320636) has the molecular formula C47H43Cl5N8O8 and a molecular weight of 1025.17 g/mol. Its IUPAC name is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
• PubChem CID: 101320636
• Molecular Formula: C47H43Cl5N8O8
• Molecular Weight: 1025.17 g/mol
• Exact Mass: 1022.16
• IUPAC Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
• SMILES: CCOc1ccc(NC(=O)c2cccc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cccc(C(=O)Nc5ccc(OCC)c(CCl)c5)c4Cl)C(C)=O)c(CCl)c3)c2Cl)cc1CCl
• InChI: InChI=1S/C47H43Cl5N8O8/c1-5-67-38-17-14-31(20-28(38)23-49)53-44(63)33-9-7-11-36(40(33)51)57-59-42(25(3)61)46(65)55-30-13-16-35(27(19-30)22-48)56-47(66)43(26(4)62)60-58-37-12-8-10-34(41(37)52)45(64)54-32-15-18-39(68-6-2)29(21-32)24-50/h7-21,42-43H,5-6,22-24H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/b59-57+,60-58+
• InChIKey: MIBOULFTAVUJNS-YGZNCWGHSA-N
• XLogP: 11.87
• 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	11.87
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-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide?

The IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide (CID 101320636) is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide is CCOc1ccc(NC(=O)c2cccc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cccc(C(=O)Nc5ccc(OCC)c(CCl)c5)c4Cl)C(C)=O)c(CCl)c3)c2Cl)cc1CCl.

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

The InChIKey is MIBOULFTAVUJNS-YGZNCWGHSA-N. The full InChI is InChI=1S/C47H43Cl5N8O8/c1-5-67-38-17-14-31(20-28(38)23-49)53-44(63)33-9-7-11-36(40(33)51)57-59-42(25(3)61)46(65)55-30-13-16-35(27(19-30)22-48)56-47(66)43(26(4)62)60-58-37-12-8-10-34(41(37)52)45(64)54-32-15-18-39(68-6-2)29(21-32)24-50/h7-21,42-43H,5-6,22-24H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/b59-57+,60-58+.

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide has a molecular weight of 1025.17 g/mol, XLogP of 11.87, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide is sourced from PubChem (CID 101320636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).