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

C17H12ClNO9 — CID 56591496

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate
SMILESCC(=O)OCOc1cc2oc(=O)c(C(=O)ON3C(=O)CCC3=O)cc2cc1Cl
InChIInChI=1S/C17H12ClNO9/c1-8(20)25-7-26-13-6-12-9(5-11(13)18)4-10(16(23)27-12)17(24)28-19-14(21)2-3-15(19)22/h4-6H,2-3,7H2,1H3
InChIKeyAHDDHZHFKQCMMQ-UHFFFAOYSA-N
MW409.73 g/mol
LogP1.57
Rot. Bonds5

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

(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate (PubChem CID 56591496) has the molecular formula C17H12ClNO9 and a molecular weight of 409.73 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate
PubChem CID56591496
Molecular FormulaC17H12ClNO9
Molecular Weight409.73 g/mol
Exact Mass409.02
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate
SMILESCC(=O)OCOc1cc2oc(=O)c(C(=O)ON3C(=O)CCC3=O)cc2cc1Cl
InChIInChI=1S/C17H12ClNO9/c1-8(20)25-7-26-13-6-12-9(5-11(13)18)4-10(16(23)27-12)17(24)28-19-14(21)2-3-15(19)22/h4-6H,2-3,7H2,1H3
InChIKeyAHDDHZHFKQCMMQ-UHFFFAOYSA-N
XLogP1.57
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.73
LogP ≤ 51.57
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-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate (CID 56591496) is (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate is CC(=O)OCOc1cc2oc(=O)c(C(=O)ON3C(=O)CCC3=O)cc2cc1Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate?
The InChIKey is AHDDHZHFKQCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO9/c1-8(20)25-7-26-13-6-12-9(5-11(13)18)4-10(16(23)27-12)17(24)28-19-14(21)2-3-15(19)22/h4-6H,2-3,7H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate has a molecular weight of 409.73 g/mol, XLogP of 1.57, 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-2-oxochromene-3-carboxylate is sourced from PubChem (CID 56591496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).