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

C40H28Cl6N8O6 — CID 101321725

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide (PubChem CID 101321725) has the molecular formula C40H28Cl6N8O6 and a molecular weight of 929.43 g/mol. Its IUPAC name is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide
• PubChem CID: 101321725
• Molecular Formula: C40H28Cl6N8O6
• Molecular Weight: 929.43 g/mol
• Exact Mass: 926.03
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide
• SMILES: CC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3ccc(Cl)cc3Cl)c2)C(C)=O)cc1
• InChI: InChI=1S/C40H28Cl6N8O6/c1-19(55)35(53-51-29-13-21(11-25(43)15-29)37(57)49-33-9-3-23(41)17-31(33)45)39(59)47-27-5-7-28(8-6-27)48-40(60)36(20(2)56)54-52-30-14-22(12-26(44)16-30)38(58)50-34-10-4-24(42)18-32(34)46/h3-18,35-36H,1-2H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58)/b53-51+,54-52+
• InChIKey: MOPITUIHFSFESX-NQOGYPPHSA-N
• XLogP: 11.47
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.43
LogP ≤ 5	11.47
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': '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-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide (CID 101321725) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide.

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

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide is CC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3ccc(Cl)cc3Cl)c2)C(C)=O)cc1.

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

The InChIKey is MOPITUIHFSFESX-NQOGYPPHSA-N. The full InChI is InChI=1S/C40H28Cl6N8O6/c1-19(55)35(53-51-29-13-21(11-25(43)15-29)37(57)49-33-9-3-23(41)17-31(33)45)39(59)47-27-5-7-28(8-6-27)48-40(60)36(20(2)56)54-52-30-14-22(12-26(44)16-30)38(58)50-34-10-4-24(42)18-32(34)46/h3-18,35-36H,1-2H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58)/b53-51+,54-52+.

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide has a molecular weight of 929.43 g/mol, XLogP of 11.47, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[(2,4-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,4-dichlorophenyl)benzamide is sourced from PubChem (CID 101321725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).