3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione

C21H19FN2O2 — CID 110589118

IUPAC3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(F)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C21H19FN2O2/c1-4-11-24-20(25)18(15-6-5-13(2)14(3)12-15)19(21(24)26)23-17-9-7-16(22)8-10-17/h4-10,12,23H,1,11H2,2-3H3
InChIKeyLEUZSMUTEYGNJJ-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.82
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110589118) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110589118
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(F)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C21H19FN2O2/c1-4-11-24-20(25)18(15-6-5-13(2)14(3)12-15)19(21(24)26)23-17-9-7-16(22)8-10-17/h4-10,12,23H,1,11H2,2-3H3
InChIKeyLEUZSMUTEYGNJJ-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.82
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

3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-methylpyrrole-2,5-dione
CID 110588896
3-(3,4-dimethylphenyl)-4-(2-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110589122
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597110
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110589098
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110586482
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586197
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597100
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589635
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585301

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione (CID 110589118) is 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccc(F)cc2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is LEUZSMUTEYGNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-4-11-24-20(25)18(15-6-5-13(2)14(3)12-15)19(21(24)26)23-17-9-7-16(22)8-10-17/h4-10,12,23H,1,11H2,2-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 350.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110589118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).