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

C25H21FN2O3 — CID 110589258

IUPAC3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H21FN2O3/c1-15-7-8-17(13-16(15)2)22-23(27-19-9-11-21(31-3)12-10-19)25(30)28(24(22)29)20-6-4-5-18(26)14-20/h4-14,27H,1-3H3
InChIKeyBJCXKLDVFKZBQK-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.85
Rot. Bonds5

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

3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (PubChem CID 110589258) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
PubChem CID110589258
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C25H21FN2O3/c1-15-7-8-17(13-16(15)2)22-23(27-19-9-11-21(31-3)12-10-19)25(30)28(24(22)29)20-6-4-5-18(26)14-20/h4-14,27H,1-3H3
InChIKeyBJCXKLDVFKZBQK-UHFFFAOYSA-N
XLogP4.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.85
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-dimethoxyphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110597165
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589902
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
3-(4-fluoroanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593586
3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110589635
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
1-(3,4-dimethylphenyl)-3-(4-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593387
3-(3-chloro-4-methoxyanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588522

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione (CID 110589258) is 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is BJCXKLDVFKZBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-15-7-8-17(13-16(15)2)22-23(27-19-9-11-21(31-3)12-10-19)25(30)28(24(22)29)20-6-4-5-18(26)14-20/h4-14,27H,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 416.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110589258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).