3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C26H23FN2O2 — CID 110586689

IUPAC3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C26H23FN2O2/c1-15-11-16(2)13-22(12-15)29-25(30)23(19-6-8-20(27)9-7-19)24(26(29)31)28-21-10-5-17(3)18(4)14-21/h5-14,28H,1-4H3
InChIKeyIBILBMZCPHWWFP-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.46
Rot. Bonds4

About 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586689) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586689
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C26H23FN2O2/c1-15-11-16(2)13-22(12-15)29-25(30)23(19-6-8-20(27)9-7-19)24(26(29)31)28-21-10-5-17(3)18(4)14-21/h5-14,28H,1-4H3
InChIKeyIBILBMZCPHWWFP-UHFFFAOYSA-N
XLogP5.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.46
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-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599668
3-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110599660
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110587404
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589635
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
1-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587141
3-(2,5-dimethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110586719
3-(3,5-dimethylanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593263

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586689) is 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(Nc3ccc(C)c(C)c3)=C(c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is IBILBMZCPHWWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-15-11-16(2)13-22(12-15)29-25(30)23(19-6-8-20(27)9-7-19)24(26(29)31)28-21-10-5-17(3)18(4)14-21/h5-14,28H,1-4H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 414.48 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-(3,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).