2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C18H17ClFN2O2+ — CID 4246990

IUPAC2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESO=C1CC([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O2/c19-13-3-1-12(2-4-13)9-10-21-16-11-17(23)22(18(16)24)15-7-5-14(20)6-8-15/h1-8,16,21H,9-11H2/p+1
InChIKeyWWNGBTPOBHQWOV-UHFFFAOYSA-O
MW347.80 g/mol
LogP1.92
Rot. Bonds5

About 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium

2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 4246990) has the molecular formula C18H17ClFN2O2+ and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID4246990
Molecular FormulaC18H17ClFN2O2+
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESO=C1CC([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O2/c19-13-3-1-12(2-4-13)9-10-21-16-11-17(23)22(18(16)24)15-7-5-14(20)6-8-15/h1-8,16,21H,9-11H2/p+1
InChIKeyWWNGBTPOBHQWOV-UHFFFAOYSA-O
XLogP1.92
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
2-(3,4-dimethoxyphenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6924486
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 7453507
3-[2-(4-chlorophenyl)ethylamino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2877398
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
2-(2,4-dichlorophenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7309107
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968725
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 4246990) is 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium is O=C1CC([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is WWNGBTPOBHQWOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16ClFN2O2/c19-13-3-1-12(2-4-13)9-10-21-16-11-17(23)22(18(16)24)15-7-5-14(20)6-8-15/h1-8,16,21H,9-11H2/p+1.
What are the key properties of 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 347.80 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 4246990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).