3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C19H13Cl2F3N2O4 — CID 168559584

IUPAC3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)C(=O)N1CCO
InChIInChI=1S/C19H13Cl2F3N2O4/c20-13-7-10(19(22,23)24)8-14(21)17(13)30-12-3-1-11(2-4-12)25-15-9-16(28)26(5-6-27)18(15)29/h1-4,7-9,25,27H,5-6H2
InChIKeyLKBLDDPWNMENPQ-UHFFFAOYSA-N
MW461.22 g/mol
LogP4.46
Rot. Bonds6

About 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559584) has the molecular formula C19H13Cl2F3N2O4 and a molecular weight of 461.22 g/mol. Its IUPAC name is 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559584
Molecular FormulaC19H13Cl2F3N2O4
Molecular Weight461.22 g/mol
Exact Mass460.02
IUPAC Name3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)C(=O)N1CCO
InChIInChI=1S/C19H13Cl2F3N2O4/c20-13-7-10(19(22,23)24)8-14(21)17(13)30-12-3-1-11(2-4-12)25-15-9-16(28)26(5-6-27)18(15)29/h1-4,7-9,25,27H,5-6H2
InChIKeyLKBLDDPWNMENPQ-UHFFFAOYSA-N
XLogP4.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.22
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557150
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559562
1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
3-[2-chloro-6-nitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559022
1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxymethyl)anilino]pyrrole-2,5-dione
CID 168558589
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
CID 168559349
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557995
3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557169

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559584) is 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2)C(=O)N1CCO.
What is the InChIKey of 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is LKBLDDPWNMENPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O4/c20-13-7-10(19(22,23)24)8-14(21)17(13)30-12-3-1-11(2-4-12)25-15-9-16(28)26(5-6-27)18(15)29/h1-4,7-9,25,27H,5-6H2.
What are the key properties of 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 461.22 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).