[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate

C14H13FN2O5 — CID 168557775

IUPAC[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C14H13FN2O5/c1-8(19)22-9-2-3-10(15)11(6-9)16-12-7-13(20)17(4-5-18)14(12)21/h2-3,6-7,16,18H,4-5H2,1H3
InChIKeyDQTLLCSENVAKKJ-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.41
Rot. Bonds5

About [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate

[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate (PubChem CID 168557775) has the molecular formula C14H13FN2O5 and a molecular weight of 308.26 g/mol. Its IUPAC name is [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate.

Molecular Properties

Compound Name[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
PubChem CID168557775
Molecular FormulaC14H13FN2O5
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C14H13FN2O5/c1-8(19)22-9-2-3-10(15)11(6-9)16-12-7-13(20)17(4-5-18)14(12)21/h2-3,6-7,16,18H,4-5H2,1H3
InChIKeyDQTLLCSENVAKKJ-UHFFFAOYSA-N
XLogP0.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate?
The IUPAC name of [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate (CID 168557775) is [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate.
What is the SMILES notation for [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate?
The canonical SMILES for [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate is CC(=O)Oc1ccc(F)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate?
The InChIKey is DQTLLCSENVAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5/c1-8(19)22-9-2-3-10(15)11(6-9)16-12-7-13(20)17(4-5-18)14(12)21/h2-3,6-7,16,18H,4-5H2,1H3.
What are the key properties of [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate?
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate has a molecular weight of 308.26 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate is sourced from PubChem (CID 168557775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).