3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C22H21F3N2O6 — CID 168556886

IUPAC3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOC(OC)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O6/c1-31-21(32-2)16-11-14(26-17-12-19(29)27(8-9-28)20(17)30)6-7-18(16)33-15-5-3-4-13(10-15)22(23,24)25/h3-7,10-12,21,26,28H,8-9H2,1-2H3
InChIKeyNGSXBXWENZTSNP-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.45
Rot. Bonds9

About 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556886) has the molecular formula C22H21F3N2O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556886
Molecular FormulaC22H21F3N2O6
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC Name3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOC(OC)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O6/c1-31-21(32-2)16-11-14(26-17-12-19(29)27(8-9-28)20(17)30)6-7-18(16)33-15-5-3-4-13(10-15)22(23,24)25/h3-7,10-12,21,26,28H,8-9H2,1-2H3
InChIKeyNGSXBXWENZTSNP-UHFFFAOYSA-N
XLogP3.45
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
1-(2-hydroxyethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559562
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559584
3-[2-(dimethoxymethyl)-4-methoxyanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557664
3-[3-(3-fluoro-4-methoxyphenyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557935
1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione
CID 168559149
3-[3-chloro-4-(2,2-difluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557623
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556958
3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxymethyl)anilino]pyrrole-2,5-dione
CID 168558589

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556886) is 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is COC(OC)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is NGSXBXWENZTSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6/c1-31-21(32-2)16-11-14(26-17-12-19(29)27(8-9-28)20(17)30)6-7-18(16)33-15-5-3-4-13(10-15)22(23,24)25/h3-7,10-12,21,26,28H,8-9H2,1-2H3.
What are the key properties of 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 466.41 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).