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

C37H48Cl4N4O3 — CID 135495293

IUPAC1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(c2ccc(Cl)c(/N=C3\CC(=O)N(c4c(Cl)cc(Cl)cc4Cl)N3)c2)C1=O
InChIInChI=1S/C37H48Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h19-20,22-24,26H,2-18,21,25H2,1H3,(H,42,43)
InChIKeyHTTBFJBUASVCQC-UHFFFAOYSA-N
MW738.63 g/mol
LogP11.80
Rot. Bonds20

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

1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione (PubChem CID 135495293) has the molecular formula C37H48Cl4N4O3 and a molecular weight of 738.63 g/mol. Its IUPAC name is 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione
PubChem CID135495293
Molecular FormulaC37H48Cl4N4O3
Molecular Weight738.63 g/mol
Exact Mass736.25
IUPAC Name1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(c2ccc(Cl)c(/N=C3\CC(=O)N(c4c(Cl)cc(Cl)cc4Cl)N3)c2)C1=O
InChIInChI=1S/C37H48Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h19-20,22-24,26H,2-18,21,25H2,1H3,(H,42,43)
InChIKeyHTTBFJBUASVCQC-UHFFFAOYSA-N
XLogP11.80
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.63
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione (CID 135495293) is 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCC1CC(=O)N(c2ccc(Cl)c(/N=C3\CC(=O)N(c4c(Cl)cc(Cl)cc4Cl)N3)c2)C1=O.
What is the InChIKey of 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
The InChIKey is HTTBFJBUASVCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h19-20,22-24,26H,2-18,21,25H2,1H3,(H,42,43).
What are the key properties of 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione?
1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione has a molecular weight of 738.63 g/mol, XLogP of 11.80, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 135495293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).