3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C14H14BrFN2O5 — CID 168556967

IUPAC3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOc1c(Br)cc(NC2=CC(=O)N(CCO)C2=O)c(OC)c1F
InChIInChI=1S/C14H14BrFN2O5/c1-22-12-7(15)5-8(13(23-2)11(12)16)17-9-6-10(20)18(3-4-19)14(9)21/h5-6,17,19H,3-4H2,1-2H3
InChIKeyALZPCSBNCLPEOC-UHFFFAOYSA-N
MW389.18 g/mol
LogP1.26
Rot. Bonds6

About 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556967) has the molecular formula C14H14BrFN2O5 and a molecular weight of 389.18 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556967
Molecular FormulaC14H14BrFN2O5
Molecular Weight389.18 g/mol
Exact Mass388.01
IUPAC Name3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCOc1c(Br)cc(NC2=CC(=O)N(CCO)C2=O)c(OC)c1F
InChIInChI=1S/C14H14BrFN2O5/c1-22-12-7(15)5-8(13(23-2)11(12)16)17-9-6-10(20)18(3-4-19)14(9)21/h5-6,17,19H,3-4H2,1-2H3
InChIKeyALZPCSBNCLPEOC-UHFFFAOYSA-N
XLogP1.26
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556967) is 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is COc1c(Br)cc(NC2=CC(=O)N(CCO)C2=O)c(OC)c1F.
What is the InChIKey of 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ALZPCSBNCLPEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O5/c1-22-12-7(15)5-8(13(23-2)11(12)16)17-9-6-10(20)18(3-4-19)14(9)21/h5-6,17,19H,3-4H2,1-2H3.
What are the key properties of 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 389.18 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).