3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H11ClF2N2O4 — CID 168560638

IUPAC3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)ccc2OC(F)F)C(=O)N1CCO
InChIInChI=1S/C13H11ClF2N2O4/c14-7-1-2-10(22-13(15)16)8(5-7)17-9-6-11(20)18(3-4-19)12(9)21/h1-2,5-6,13,17,19H,3-4H2
InChIKeyZEQPFOFSOFYMEU-UHFFFAOYSA-N
MW332.69 g/mol
LogP1.60
Rot. Bonds6

About 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560638) has the molecular formula C13H11ClF2N2O4 and a molecular weight of 332.69 g/mol. Its IUPAC name is 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560638
Molecular FormulaC13H11ClF2N2O4
Molecular Weight332.69 g/mol
Exact Mass332.04
IUPAC Name3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(Cl)ccc2OC(F)F)C(=O)N1CCO
InChIInChI=1S/C13H11ClF2N2O4/c14-7-1-2-10(22-13(15)16)8(5-7)17-9-6-11(20)18(3-4-19)12(9)21/h1-2,5-6,13,17,19H,3-4H2
InChIKeyZEQPFOFSOFYMEU-UHFFFAOYSA-N
XLogP1.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 51.60
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

3-(5-chloro-2-phenoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556958
3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556922
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
3-[2,5-dichloro-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560593
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-[5-fluoro-2-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559194
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560350
3-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557995
3-[5-fluoro-2-(4-methoxyphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559093

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560638) is 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(Cl)ccc2OC(F)F)C(=O)N1CCO.
What is the InChIKey of 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ZEQPFOFSOFYMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O4/c14-7-1-2-10(22-13(15)16)8(5-7)17-9-6-11(20)18(3-4-19)12(9)21/h1-2,5-6,13,17,19H,3-4H2.
What are the key properties of 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 332.69 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).