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

C27H25FN2O3 — CID 110586975

IUPAC1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(C)c3C)C2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-4-15-33-22-9-6-8-21(16-22)29-25-24(19-11-13-20(28)14-12-19)26(31)30(27(25)32)23-10-5-7-17(2)18(23)3/h5-14,16,29H,4,15H2,1-3H3
InChIKeyJSRWZKLIOVOIAG-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.63
Rot. Bonds7

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

1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (PubChem CID 110586975) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
PubChem CID110586975
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(C)c3C)C2=O)c1
InChIInChI=1S/C27H25FN2O3/c1-4-15-33-22-9-6-8-21(16-22)29-25-24(19-11-13-20(28)14-12-19)26(31)30(27(25)32)23-10-5-7-17(2)18(23)3/h5-14,16,29H,4,15H2,1-3H3
InChIKeyJSRWZKLIOVOIAG-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

1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110593462
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586722
1-(2-methylphenyl)-3-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110596058
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
1-(2,3-dimethylphenyl)-3-(3-propoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591711
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599728
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110587240
1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587370
3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110588504
3-(4-chlorophenyl)-1-(3-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599632
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110587438
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587449

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione (CID 110586975) is 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3cccc(C)c3C)C2=O)c1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
The InChIKey is JSRWZKLIOVOIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-4-15-33-22-9-6-8-21(16-22)29-25-24(19-11-13-20(28)14-12-19)26(31)30(27(25)32)23-10-5-7-17(2)18(23)3/h5-14,16,29H,4,15H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione?
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)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 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110586975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).