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

C25H21FN2O2 — CID 110589635

IUPAC3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C25H21FN2O2/c1-15-5-4-6-21(13-15)28-24(29)22(18-8-7-16(2)17(3)14-18)23(25(28)30)27-20-11-9-19(26)10-12-20/h4-14,27H,1-3H3
InChIKeyGGIXRKYXKMIGHT-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.15
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione (PubChem CID 110589635) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
PubChem CID110589635
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C25H21FN2O2/c1-15-5-4-6-21(13-15)28-24(29)22(18-8-7-16(2)17(3)14-18)23(25(28)30)27-20-11-9-19(26)10-12-20/h4-14,27H,1-3H3
InChIKeyGGIXRKYXKMIGHT-UHFFFAOYSA-N
XLogP5.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589646
3-(4-fluoroanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593586
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589258
3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586689
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-methylpyrrole-2,5-dione
CID 110588896
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589775

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione (CID 110589635) is 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
The InChIKey is GGIXRKYXKMIGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-15-5-4-6-21(13-15)28-24(29)22(18-8-7-16(2)17(3)14-18)23(25(28)30)27-20-11-9-19(26)10-12-20/h4-14,27H,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione has a molecular weight of 400.45 g/mol, XLogP of 5.15, 4 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-(3-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).