3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C13H12ClFN2O4 — CID 168560350

IUPAC3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(Cl)c(NC2=CC(=O)N(CCO)C2=O)c1F
InChIInChI=1S/C13H12ClFN2O4/c1-21-9-3-2-7(14)12(11(9)15)16-8-6-10(19)17(4-5-18)13(8)20/h2-3,6,16,18H,4-5H2,1H3
InChIKeyZIOKPFJKQRTLBC-UHFFFAOYSA-N
MW314.70 g/mol
LogP1.14
Rot. Bonds5

About 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560350) has the molecular formula C13H12ClFN2O4 and a molecular weight of 314.70 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560350
Molecular FormulaC13H12ClFN2O4
Molecular Weight314.70 g/mol
Exact Mass314.05
IUPAC Name3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(Cl)c(NC2=CC(=O)N(CCO)C2=O)c1F
InChIInChI=1S/C13H12ClFN2O4/c1-21-9-3-2-7(14)12(11(9)15)16-8-6-10(19)17(4-5-18)13(8)20/h2-3,6,16,18H,4-5H2,1H3
InChIKeyZIOKPFJKQRTLBC-UHFFFAOYSA-N
XLogP1.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560350) is 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is COc1ccc(Cl)c(NC2=CC(=O)N(CCO)C2=O)c1F.
What is the InChIKey of 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ZIOKPFJKQRTLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O4/c1-21-9-3-2-7(14)12(11(9)15)16-8-6-10(19)17(4-5-18)13(8)20/h2-3,6,16,18H,4-5H2,1H3.
What are the key properties of 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 314.70 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).