4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate

C91H74Cl9N15O14 — CID 159149830

About 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate

4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate (PubChem CID 159149830) has the molecular formula C91H74Cl9N15O14 and a molecular weight of 1920.76 g/mol. Its IUPAC name is 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate
• PubChem CID: 159149830
• Molecular Formula: C91H74Cl9N15O14
• Molecular Weight: 1920.76 g/mol
• Exact Mass: 1915.27
• IUPAC Name: 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate
• SMILES: CC(=O)C(/N=N/c1cc(C(=O)Nc2cccc(Cl)c2C)ccc1Cl)C(=O)Nc1cc(Cl)c(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)C(C)=O)cc1C.CC(=O)C(/N=N/c1cc(C(=O)Oc2ccccc2)ccc1Cl)C(=O)Nc1cc(Cl)c(NC(=O)C(/N=N/c2cc(C(=O)Oc3ccccc3)ccc2Cl)C(C)=O)cc1C.Cc1c(N)cccc1Cl
• InChI: InChI=1S/C43H35Cl5N8O6.C41H31Cl3N6O8.C7H8ClN/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2;1-22-18-33(46-39(54)37(24(3)52)50-48-35-20-26(15-17-30(35)43)41(56)58-28-12-8-5-9-13-28)31(44)21-32(22)45-38(53)36(23(2)51)49-47-34-19-25(14-16-29(34)42)40(55)57-27-10-6-4-7-11-27;1-5-6(8)3-2-4-7(5)9/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62);4-21,36-37H,1-3H3,(H,45,53)(H,46,54);2-4H,9H2,1H3/b55-53+,56-54+;49-47+,50-48+
• InChIKey: KJDDULZMURRHKR-GXITXBGUSA-N
• XLogP: 23.73
• TPSA: 420.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1920.76
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?

The IUPAC name of 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate (CID 159149830) is 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate.

What is the SMILES notation for 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?

The canonical SMILES for 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate is CC(=O)C(/N=N/c1cc(C(=O)Nc2cccc(Cl)c2C)ccc1Cl)C(=O)Nc1cc(Cl)c(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)C(C)=O)cc1C.CC(=O)C(/N=N/c1cc(C(=O)Oc2ccccc2)ccc1Cl)C(=O)Nc1cc(Cl)c(NC(=O)C(/N=N/c2cc(C(=O)Oc3ccccc3)ccc2Cl)C(C)=O)cc1C.Cc1c(N)cccc1Cl.

What is the InChIKey of 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?

The InChIKey is KJDDULZMURRHKR-GXITXBGUSA-N. The full InChI is InChI=1S/C43H35Cl5N8O6.C41H31Cl3N6O8.C7H8ClN/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2;1-22-18-33(46-39(54)37(24(3)52)50-48-35-20-26(15-17-30(35)43)41(56)58-28-12-8-5-9-13-28)31(44)21-32(22)45-38(53)36(23(2)51)49-47-34-19-25(14-16-29(34)42)40(55)57-27-10-6-4-7-11-27;1-5-6(8)3-2-4-7(5)9/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62);4-21,36-37H,1-3H3,(H,45,53)(H,46,54);2-4H,9H2,1H3/b55-53+,56-54+;49-47+,50-48+;.

What are the key properties of 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?

4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate has a molecular weight of 1920.76 g/mol, XLogP of 23.73, 28 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate is sourced from PubChem (CID 159149830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).