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

C46H54Cl4N6O6 — CID 135967670

IUPAC2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2O)c1
InChIInChI=1S/C46H54Cl4N6O6/c1-6-7-8-9-10-11-12-13-14-15-16-40(62-31-19-22-38(57)32(26-31)46(2,3)4)44(59)51-29-17-20-33(48)37(25-29)52-43-41(54-53-36-21-18-30(61-5)27-39(36)58)45(60)56(55-43)42-34(49)23-28(47)24-35(42)50/h17-27,40-41,57-58H,6-16H2,1-5H3,(H,51,59)(H,52,55)/b54-53+
InChIKeyKCLSZBNMPATMFU-DBFBYELTSA-N
MW928.79 g/mol
LogP13.45
Rot. Bonds20

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

2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide (PubChem CID 135967670) has the molecular formula C46H54Cl4N6O6 and a molecular weight of 928.79 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide
PubChem CID135967670
Molecular FormulaC46H54Cl4N6O6
Molecular Weight928.79 g/mol
Exact Mass926.29
IUPAC Name2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2O)c1
InChIInChI=1S/C46H54Cl4N6O6/c1-6-7-8-9-10-11-12-13-14-15-16-40(62-31-19-22-38(57)32(26-31)46(2,3)4)44(59)51-29-17-20-33(48)37(25-29)52-43-41(54-53-36-21-18-30(61-5)27-39(36)58)45(60)56(55-43)42-34(49)23-28(47)24-35(42)50/h17-27,40-41,57-58H,6-16H2,1-5H3,(H,51,59)(H,52,55)/b54-53+
InChIKeyKCLSZBNMPATMFU-DBFBYELTSA-N
XLogP13.45
TPSA157.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.79
LogP ≤ 513.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-[3-[2-chloro-5-[2-(4-methylphenoxy)butanoylamino]phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-3-ethyl-2-(4-methylphenoxy)nonanamide
CID 135623815
N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide
CID 19369058
N-[4-chloro-3-[[4-[(3,4-dimethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(4-hydroxy-3-methylphenoxy)propanamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 135986062
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3-oxo-2-(2,3,4,5,6-pentachlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
CID 90933515
N-(2-chloro-5-methylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;N-[2-[3-(2-chloro-5-methylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(2,4-dimethylphenoxy)butanamide;N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)hexanamide
CID 136649227
N-(3-amino-4-chlorophenyl)-2-(3-butan-2-yl-4-hydroxyphenoxy)tetradecanamide
CID 54220471
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474
N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
CID 23453552
butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylpropyl)hexanoate;N-[4-chloro-3-[[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-methylphenoxy)butanamide;N-[3-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylsulfinamoyloxy]-4-(2-ethoxyethoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 136650099
7-[1-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]benzotriazol-5-yl]hepta-2,4,6-triynoic acid
CID 135787815
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?
The IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide (CID 135967670) is 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2/N=N/c2ccc(OC)cc2O)c1.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?
The InChIKey is KCLSZBNMPATMFU-DBFBYELTSA-N. The full InChI is InChI=1S/C46H54Cl4N6O6/c1-6-7-8-9-10-11-12-13-14-15-16-40(62-31-19-22-38(57)32(26-31)46(2,3)4)44(59)51-29-17-20-33(48)37(25-29)52-43-41(54-53-36-21-18-30(61-5)27-39(36)58)45(60)56(55-43)42-34(49)23-28(47)24-35(42)50/h17-27,40-41,57-58H,6-16H2,1-5H3,(H,51,59)(H,52,55)/b54-53+.
What are the key properties of 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide has a molecular weight of 928.79 g/mol, XLogP of 13.45, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxyphenoxy)-N-[4-chloro-3-[[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide is sourced from PubChem (CID 135967670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).