2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide

C33H29Cl3N6O4 — CID 135665971

About 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide

2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide (PubChem CID 135665971) has the molecular formula C33H29Cl3N6O4 and a molecular weight of 679.99 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide
• PubChem CID: 135665971
• Molecular Formula: C33H29Cl3N6O4
• Molecular Weight: 679.99 g/mol
• Exact Mass: 678.13
• IUPAC Name: 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide
• SMILES: CCOc1ccc(/N=N/C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N/C2=N\c2cccc(NC(=O)COc3ccc(C)cc3C)c2)cc1
• InChI: InChI=1S/C33H29Cl3N6O4/c1-4-45-25-11-9-22(10-12-25)39-40-30-32(41-42(33(30)44)31-26(35)15-21(34)16-27(31)36)38-24-7-5-6-23(17-24)37-29(43)18-46-28-13-8-19(2)14-20(28)3/h5-17,30H,4,18H2,1-3H3,(H,37,43)(H,38,41)/b40-39+
• InChIKey: MYZBFCKAVHQTLD-XQQUEIPISA-N
• XLogP: 8.41
• TPSA: 116.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.99
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide?

The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide (CID 135665971) is 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide.

What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide?

The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide is CCOc1ccc(/N=N/C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N/C2=N\c2cccc(NC(=O)COc3ccc(C)cc3C)c2)cc1.

What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide?

The InChIKey is MYZBFCKAVHQTLD-XQQUEIPISA-N. The full InChI is InChI=1S/C33H29Cl3N6O4/c1-4-45-25-11-9-22(10-12-25)39-40-30-32(41-42(33(30)44)31-26(35)15-21(34)16-27(31)36)38-24-7-5-6-23(17-24)37-29(43)18-46-28-13-8-19(2)14-20(28)3/h5-17,30H,4,18H2,1-3H3,(H,37,43)(H,38,41)/b40-39+.

What are the key properties of 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide?

2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide has a molecular weight of 679.99 g/mol, XLogP of 8.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 135665971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).