2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane

C40H52Cl4N4O4 — CID 160670720

About 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane

2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane (PubChem CID 160670720) has the molecular formula C40H52Cl4N4O4 and a molecular weight of 794.69 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane
• PubChem CID: 160670720
• Molecular Formula: C40H52Cl4N4O4
• Molecular Weight: 794.69 g/mol
• Exact Mass: 792.27
• IUPAC Name: 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane
• SMILES: C.CCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
• InChI: InChI=1S/C39H48Cl4N4O4.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-34(51-27-17-19-33(48)28(23-27)39(2,3)4)38(50)44-26-16-18-29(41)32(22-26)45-35-24-36(49)47(46-35)37-30(42)20-25(40)21-31(37)43;/h16-23,34,48H,5-15,24H2,1-4H3,(H,44,50)(H,45,46);1H4
• InChIKey: RMWWOEYKBSTILL-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.69
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane?

The IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane (CID 160670720) is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane.

What is the SMILES notation for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane?

The canonical SMILES for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane is C.CCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.

What is the InChIKey of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane?

The InChIKey is RMWWOEYKBSTILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48Cl4N4O4.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-34(51-27-17-19-33(48)28(23-27)39(2,3)4)38(50)44-26-16-18-29(41)32(22-26)45-35-24-36(49)47(46-35)37-30(42)20-25(40)21-31(37)43;/h16-23,34,48H,5-15,24H2,1-4H3,(H,44,50)(H,45,46);1H4.

What are the key properties of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane?

2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane has a molecular weight of 794.69 g/mol, XLogP of 12.61, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide;methane is sourced from PubChem (CID 160670720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).