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

C42H39Cl4N7O4 — CID 135787815

IUPAC7-[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
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2nnc3cc(C#CC#CC#CC(=O)O)ccc32)c1
InChIInChI=1S/C42H39Cl4N7O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-37(54)47-30-21-22-31(44)34(27-30)48-41-40(42(57)53(50-41)39-32(45)25-29(43)26-33(39)46)52-36-23-20-28(24-35(36)49-51-52)17-14-12-13-16-19-38(55)56/h20-27,40H,2-11,15,18H2,1H3,(H,47,54)(H,48,50)(H,55,56)
InChIKeyISALUWBYGLBGGD-UHFFFAOYSA-N
MW847.63 g/mol
LogP9.95
Rot. Bonds16

About 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

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 (PubChem CID 135787815) has the molecular formula C42H39Cl4N7O4 and a molecular weight of 847.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID135787815
Molecular FormulaC42H39Cl4N7O4
Molecular Weight847.63 g/mol
Exact Mass845.18
IUPAC Name7-[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
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2nnc3cc(C#CC#CC#CC(=O)O)ccc32)c1
InChIInChI=1S/C42H39Cl4N7O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-37(54)47-30-21-22-31(44)34(27-30)48-41-40(42(57)53(50-41)39-32(45)25-29(43)26-33(39)46)52-36-23-20-28(24-35(36)49-51-52)17-14-12-13-16-19-38(55)56/h20-27,40H,2-11,15,18H2,1H3,(H,47,54)(H,48,50)(H,55,56)
InChIKeyISALUWBYGLBGGD-UHFFFAOYSA-N
XLogP9.95
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.63
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
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-[[4-[2-[butyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]acetamide
CID 135735794
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
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-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
CID 132538113
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
4-chloro-N-octadecyl-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]benzenesulfonamide
CID 136756422
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide
CID 173375646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2nnc3cc(C#CC#CC#CC(=O)O)ccc32)c1.
What is the InChIKey of 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?
The InChIKey is ISALUWBYGLBGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39Cl4N7O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-37(54)47-30-21-22-31(44)34(27-30)48-41-40(42(57)53(50-41)39-32(45)25-29(43)26-33(39)46)52-36-23-20-28(24-35(36)49-51-52)17-14-12-13-16-19-38(55)56/h20-27,40H,2-11,15,18H2,1H3,(H,47,54)(H,48,50)(H,55,56).
What are the key properties of 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?
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 has a molecular weight of 847.63 g/mol, XLogP of 9.95, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135787815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).