3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C15H16F2N2O5 — CID 168557525

IUPAC3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOCCOc1c(F)cc(NC2=CC(=O)N(CCO)C2=O)cc1F
InChIInChI=1S/C15H16F2N2O5/c1-23-4-5-24-14-10(16)6-9(7-11(14)17)18-12-8-13(21)19(2-3-20)15(12)22/h6-8,18,20H,2-5H2,1H3
InChIKeyOGLRHULOCQPKQX-UHFFFAOYSA-N
MW342.30 g/mol
LogP0.65
Rot. Bonds8

About 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557525) has the molecular formula C15H16F2N2O5 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557525
Molecular FormulaC15H16F2N2O5
Molecular Weight342.30 g/mol
Exact Mass342.10
IUPAC Name3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOCCOc1c(F)cc(NC2=CC(=O)N(CCO)C2=O)cc1F
InChIInChI=1S/C15H16F2N2O5/c1-23-4-5-24-14-10(16)6-9(7-11(14)17)18-12-8-13(21)19(2-3-20)15(12)22/h6-8,18,20H,2-5H2,1H3
InChIKeyOGLRHULOCQPKQX-UHFFFAOYSA-N
XLogP0.65
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557525) is 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is COCCOc1c(F)cc(NC2=CC(=O)N(CCO)C2=O)cc1F.
What is the InChIKey of 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is OGLRHULOCQPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O5/c1-23-4-5-24-14-10(16)6-9(7-11(14)17)18-12-8-13(21)19(2-3-20)15(12)22/h6-8,18,20H,2-5H2,1H3.
What are the key properties of 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 342.30 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).