1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

C25H20ClFN2O3 — CID 110586770

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-3-15-4-10-18(11-5-15)28-23-22(16-6-8-17(27)9-7-16)24(30)29(25(23)31)19-12-13-21(32-2)20(26)14-19/h4-14,28H,3H2,1-2H3
InChIKeyUVKGGDLSZIONET-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.45
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110586770) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110586770
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-3-15-4-10-18(11-5-15)28-23-22(16-6-8-17(27)9-7-16)24(30)29(25(23)31)19-12-13-21(32-2)20(26)14-19/h4-14,28H,3H2,1-2H3
InChIKeyUVKGGDLSZIONET-UHFFFAOYSA-N
XLogP5.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.45
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-(3-chloro-4-methoxyphenyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586763
1-(4-ethylphenyl)-3-(4-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593398
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
1-(3-chloro-4-fluorophenyl)-3-(4-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598272
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110587120
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
3-(3-chloro-4-methoxyanilino)-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110599644
3-(3-chloro-4-methoxyanilino)-1-(2,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587530
1-(3,4-dimethylphenyl)-3-(4-ethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593387
3-(4-ethylanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592521
1-(3-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586736
3-(3-chloro-4-methoxyanilino)-1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593381

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110586770) is 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCc1ccc(NC2=C(c3ccc(F)cc3)C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is UVKGGDLSZIONET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-3-15-4-10-18(11-5-15)28-23-22(16-6-8-17(27)9-7-16)24(30)29(25(23)31)19-12-13-21(32-2)20(26)14-19/h4-14,28H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 450.90 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(4-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).