3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione

C27H25FN2O3 — CID 110588504

IUPAC3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-4-13-33-23-10-6-9-22(16-23)30-26(31)24(19-12-11-17(2)18(3)14-19)25(27(30)32)29-21-8-5-7-20(28)15-21/h5-12,14-16,29H,4,13H2,1-3H3
InChIKeyFELCSVDYRNRPIP-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.63
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110588504) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110588504
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-4-13-33-23-10-6-9-22(16-23)30-26(31)24(19-12-11-17(2)18(3)14-19)25(27(30)32)29-21-8-5-7-20(28)15-21/h5-12,14-16,29H,4,13H2,1-3H3
InChIKeyFELCSVDYRNRPIP-UHFFFAOYSA-N
XLogP5.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600196
3-(4-chlorophenyl)-1-(3-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599632
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589456
1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594
3-anilino-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593914
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110592505
3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
CID 110588825
3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110597204
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586975
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589956

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110588504) is 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(Nc3cccc(F)c3)=C(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is FELCSVDYRNRPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-4-13-33-23-10-6-9-22(16-23)30-26(31)24(19-12-11-17(2)18(3)14-19)25(27(30)32)29-21-8-5-7-20(28)15-21/h5-12,14-16,29H,4,13H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).