(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate

C17H11ClFNO9 — CID 56591492

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)OCOc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F
InChIInChI=1S/C17H11ClFNO9/c1-7(21)26-6-27-15-10(18)5-8-4-9(16(24)28-14(8)13(15)19)17(25)29-20-11(22)2-3-12(20)23/h4-5H,2-3,6H2,1H3
InChIKeyAIUOETZEWKOCIL-UHFFFAOYSA-N
MW427.72 g/mol
LogP1.71
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate (PubChem CID 56591492) has the molecular formula C17H11ClFNO9 and a molecular weight of 427.72 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
PubChem CID56591492
Molecular FormulaC17H11ClFNO9
Molecular Weight427.72 g/mol
Exact Mass427.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)OCOc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F
InChIInChI=1S/C17H11ClFNO9/c1-7(21)26-6-27-15-10(18)5-8-4-9(16(24)28-14(8)13(15)19)17(25)29-20-11(22)2-3-12(20)23/h4-5H,2-3,6H2,1H3
InChIKeyAIUOETZEWKOCIL-UHFFFAOYSA-N
XLogP1.71
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate (CID 56591492) is (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate is CC(=O)OCOc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
The InChIKey is AIUOETZEWKOCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO9/c1-7(21)26-6-27-15-10(18)5-8-4-9(16(24)28-14(8)13(15)19)17(25)29-20-11(22)2-3-12(20)23/h4-5H,2-3,6H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate has a molecular weight of 427.72 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 56591492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).