1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione

C37H46Cl4N4O3 — CID 135754228

IUPAC1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione
SMILESCC(C)CCCCCCCCC/C=C/CCCCC1CC(=O)N(c2ccc(Cl)c(/N=C3\CC(=O)N(c4c(Cl)cc(Cl)cc4Cl)N3)c2)C1=O
InChIInChI=1S/C37H46Cl4N4O3/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-20-34(46)44(37(26)48)28-18-19-29(39)32(23-28)42-33-24-35(47)45(43-33)36-30(40)21-27(38)22-31(36)41/h7,9,18-19,21-23,25-26H,3-6,8,10-17,20,24H2,1-2H3,(H,42,43)/b9-7+
InChIKeyGESORPIYJRUBLK-VQHVLOKHSA-N
MW736.61 g/mol
LogP11.43
Rot. Bonds18

About 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione

1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione (PubChem CID 135754228) has the molecular formula C37H46Cl4N4O3 and a molecular weight of 736.61 g/mol. Its IUPAC name is 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione
PubChem CID135754228
Molecular FormulaC37H46Cl4N4O3
Molecular Weight736.61 g/mol
Exact Mass734.23
IUPAC Name1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione
SMILESCC(C)CCCCCCCCC/C=C/CCCCC1CC(=O)N(c2ccc(Cl)c(/N=C3\CC(=O)N(c4c(Cl)cc(Cl)cc4Cl)N3)c2)C1=O
InChIInChI=1S/C37H46Cl4N4O3/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-20-34(46)44(37(26)48)28-18-19-29(39)32(23-28)42-33-24-35(47)45(43-33)36-30(40)21-27(38)22-31(36)41/h7,9,18-19,21-23,25-26H,3-6,8,10-17,20,24H2,1-2H3,(H,42,43)/b9-7+
InChIKeyGESORPIYJRUBLK-VQHVLOKHSA-N
XLogP11.43
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.61
LogP ≤ 511.43
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': 'isolated_alkene', '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-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione (CID 135754228) is 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-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-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione is CC(C)CCCCCCCCC/C=C/CCCCC1CC(=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-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione?
The InChIKey is GESORPIYJRUBLK-VQHVLOKHSA-N. The full InChI is InChI=1S/C37H46Cl4N4O3/c1-25(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-20-34(46)44(37(26)48)28-18-19-29(39)32(23-28)42-33-24-35(47)45(43-33)36-30(40)21-27(38)22-31(36)41/h7,9,18-19,21-23,25-26H,3-6,8,10-17,20,24H2,1-2H3,(H,42,43)/b9-7+.
What are the key properties of 1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione?
1-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-3-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione has a molecular weight of 736.61 g/mol, XLogP of 11.43, 18 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-[(E)-16-methylheptadec-5-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 135754228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).