N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C19H15FN2O3 — CID 9426235

IUPACN-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3C)cc2C1=O
InChIInChI=1S/C19H15FN2O3/c1-3-8-22-18(24)14-6-4-12(10-15(14)19(22)25)17(23)21-16-7-5-13(20)9-11(16)2/h3-7,9-10H,1,8H2,2H3,(H,21,23)
InChIKeyLTMDMSPEPTTXAJ-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.17
Rot. Bonds4

About N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 9426235) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID9426235
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC NameN-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3C)cc2C1=O
InChIInChI=1S/C19H15FN2O3/c1-3-8-22-18(24)14-6-4-12(10-15(14)19(22)25)17(23)21-16-7-5-13(20)9-11(16)2/h3-7,9-10H,1,8H2,2H3,(H,21,23)
InChIKeyLTMDMSPEPTTXAJ-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825553
2-(4-ethoxyphenyl)-N-(4-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26782849
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9095875
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
N-(2,4-difluorophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26360019
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
CID 9226822
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16796544
N-(2,4-dimethylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26915292
N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17380462
N-(4-fluoro-2-methylphenyl)-4-iodobenzamide
CID 7980558
N-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7961430

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 9426235) is N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3C)cc2C1=O.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is LTMDMSPEPTTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-3-8-22-18(24)14-6-4-12(10-15(14)19(22)25)17(23)21-16-7-5-13(20)9-11(16)2/h3-7,9-10H,1,8H2,2H3,(H,21,23).
What are the key properties of N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 338.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 9426235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).