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

C42H34Cl4N8O6 — CID 101321680

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide (PubChem CID 101321680) has the molecular formula C42H34Cl4N8O6 and a molecular weight of 888.60 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide
• PubChem CID: 101321680
• Molecular Formula: C42H34Cl4N8O6
• Molecular Weight: 888.60 g/mol
• Exact Mass: 886.14
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide
• SMILES: CC(=O)C(/N=N/c1cc(C(=O)Nc2cccc(CCl)c2)ccc1Cl)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(CCl)c3)ccc2Cl)C(C)=O)cc1
• InChI: InChI=1S/C42H34Cl4N8O6/c1-23(55)37(53-51-35-19-27(9-15-33(35)45)39(57)49-31-7-3-5-25(17-31)21-43)41(59)47-29-11-13-30(14-12-29)48-42(60)38(24(2)56)54-52-36-20-28(10-16-34(36)46)40(58)50-32-8-4-6-26(18-32)22-44/h3-20,37-38H,21-22H2,1-2H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58)/b53-51+,54-52+
• InChIKey: XZXNJFZKJTYKMC-NQOGYPPHSA-N
• XLogP: 10.34
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.60
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide (CID 101321680) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide is CC(=O)C(/N=N/c1cc(C(=O)Nc2cccc(CCl)c2)ccc1Cl)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(CCl)c3)ccc2Cl)C(C)=O)cc1.

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

The InChIKey is XZXNJFZKJTYKMC-NQOGYPPHSA-N. The full InChI is InChI=1S/C42H34Cl4N8O6/c1-23(55)37(53-51-35-19-27(9-15-33(35)45)39(57)49-31-7-3-5-25(17-31)21-43)41(59)47-29-11-13-30(14-12-29)48-42(60)38(24(2)56)54-52-36-20-28(10-16-34(36)46)40(58)50-32-8-4-6-26(18-32)22-44/h3-20,37-38H,21-22H2,1-2H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58)/b53-51+,54-52+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide has a molecular weight of 888.60 g/mol, XLogP of 10.34, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide is sourced from PubChem (CID 101321680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).