N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide

C33H44Cl4N4O2 — CID 135486269

IUPACN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C33H44Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(42)38-25-18-19-26(35)29(22-25)39-30-23-32(43)41(40-30)33-27(36)20-24(34)21-28(33)37/h18-22H,2-17,23H2,1H3,(H,38,42)(H,39,40)
InChIKeyYSAPHJWRIMKMJN-UHFFFAOYSA-N
MW670.55 g/mol
LogP11.47
Rot. Bonds19

About N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide (PubChem CID 135486269) has the molecular formula C33H44Cl4N4O2 and a molecular weight of 670.55 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide
PubChem CID135486269
Molecular FormulaC33H44Cl4N4O2
Molecular Weight670.55 g/mol
Exact Mass668.22
IUPAC NameN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
InChIInChI=1S/C33H44Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(42)38-25-18-19-26(35)29(22-25)39-30-23-32(43)41(40-30)33-27(36)20-24(34)21-28(33)37/h18-22H,2-17,23H2,1H3,(H,38,42)(H,39,40)
InChIKeyYSAPHJWRIMKMJN-UHFFFAOYSA-N
XLogP11.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.55
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide?
The IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide (CID 135486269) is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide.
What is the SMILES notation for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide?
The canonical SMILES for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.
What is the InChIKey of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide?
The InChIKey is YSAPHJWRIMKMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(42)38-25-18-19-26(35)29(22-25)39-30-23-32(43)41(40-30)33-27(36)20-24(34)21-28(33)37/h18-22H,2-17,23H2,1H3,(H,38,42)(H,39,40).
What are the key properties of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide?
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide has a molecular weight of 670.55 g/mol, XLogP of 11.47, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]octadecanamide is sourced from PubChem (CID 135486269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).