[4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate

C49H52Cl4N4O6 — CID 155898585

IUPAC[4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C(=O)c2ccc(OC(=O)c3ccc(Cl)c(NC4=NN(c5c(Cl)cc(Cl)cc5Cl)C(=O)C4)c3)c3ccccc23)C1=O
InChIInChI=1S/C49H52Cl4N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-28-44(58)56(47(32)60)48(61)37-24-26-42(36-22-19-18-21-35(36)37)63-49(62)33-23-25-38(51)41(27-33)54-43-31-45(59)57(55-43)46-39(52)29-34(50)30-40(46)53/h17-27,29-30,32H,2-16,28,31H2,1H3,(H,54,55)
InChIKeyNBIBTFVVYUQVMW-UHFFFAOYSA-N
MW934.79 g/mol
LogP13.78
Rot. Bonds21

About [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate

[4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate (PubChem CID 155898585) has the molecular formula C49H52Cl4N4O6 and a molecular weight of 934.79 g/mol. Its IUPAC name is [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate.

Molecular Properties

Compound Name[4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate
PubChem CID155898585
Molecular FormulaC49H52Cl4N4O6
Molecular Weight934.79 g/mol
Exact Mass932.26
IUPAC Name[4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C(=O)c2ccc(OC(=O)c3ccc(Cl)c(NC4=NN(c5c(Cl)cc(Cl)cc5Cl)C(=O)C4)c3)c3ccccc23)C1=O
InChIInChI=1S/C49H52Cl4N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-28-44(58)56(47(32)60)48(61)37-24-26-42(36-22-19-18-21-35(36)37)63-49(62)33-23-25-38(51)41(27-33)54-43-31-45(59)57(55-43)46-39(52)29-34(50)30-40(46)53/h17-27,29-30,32H,2-16,28,31H2,1H3,(H,54,55)
InChIKeyNBIBTFVVYUQVMW-UHFFFAOYSA-N
XLogP13.78
TPSA125.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.79
LogP ≤ 513.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate?
The IUPAC name of [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate (CID 155898585) is [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate.
What is the SMILES notation for [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate?
The canonical SMILES for [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate is CCCCCCCCCCCCCCCCC=CC1CC(=O)N(C(=O)c2ccc(OC(=O)c3ccc(Cl)c(NC4=NN(c5c(Cl)cc(Cl)cc5Cl)C(=O)C4)c3)c3ccccc23)C1=O.
What is the InChIKey of [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate?
The InChIKey is NBIBTFVVYUQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52Cl4N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-28-44(58)56(47(32)60)48(61)37-24-26-42(36-22-19-18-21-35(36)37)63-49(62)33-23-25-38(51)41(27-33)54-43-31-45(59)57(55-43)46-39(52)29-34(50)30-40(46)53/h17-27,29-30,32H,2-16,28,31H2,1H3,(H,54,55).
What are the key properties of [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate?
[4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate has a molecular weight of 934.79 g/mol, XLogP of 13.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-octadec-1-enyl-2,5-dioxopyrrolidine-1-carbonyl)naphthalen-1-yl] 4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]benzoate is sourced from PubChem (CID 155898585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).