3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

C25H19F3N2O4 — CID 110593939

IUPAC3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C25H19F3N2O4/c1-2-33-19-12-8-17(9-13-19)29-22-21(16-6-4-3-5-7-16)23(31)30(24(22)32)18-10-14-20(15-11-18)34-25(26,27)28/h3-15,29H,2H2,1H3
InChIKeyQHYSOYAQSNYTSU-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.38
Rot. Bonds7

About 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110593939) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110593939
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCCOc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C25H19F3N2O4/c1-2-33-19-12-8-17(9-13-19)29-22-21(16-6-4-3-5-7-16)23(31)30(24(22)32)18-10-14-20(15-11-18)34-25(26,27)28/h3-15,29H,2H2,1H3
InChIKeyQHYSOYAQSNYTSU-UHFFFAOYSA-N
XLogP5.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-phenyl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110595324
3-(4-methoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593936
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
3-(3,5-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593933
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110588217
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595355
1-(4-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593423
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110593620
3-(2,3-dimethylanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593941
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588348
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345
3-(4-ethoxyphenyl)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110583267

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110593939) is 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is CCOc1ccc(NC2=C(c3ccccc3)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is QHYSOYAQSNYTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-2-33-19-12-8-17(9-13-19)29-22-21(16-6-4-3-5-7-16)23(31)30(24(22)32)18-10-14-20(15-11-18)34-25(26,27)28/h3-15,29H,2H2,1H3.
What are the key properties of 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 468.43 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110593939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).