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

C19H15ClFNO8 — CID 56592827

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate
SMILESCC(C)(C)C(=O)Oc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F
InChIInChI=1S/C19H15ClFNO8/c1-19(2,3)18(27)29-15-10(20)7-8-6-9(16(25)28-14(8)13(15)21)17(26)30-22-11(23)4-5-12(22)24/h6-7H,4-5H2,1-3H3
InChIKeyNNNCIOUBLSAJBF-UHFFFAOYSA-N
MW439.78 g/mol
LogP2.76
Rot. Bonds3

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

(2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate (PubChem CID 56592827) has the molecular formula C19H15ClFNO8 and a molecular weight of 439.78 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate
PubChem CID56592827
Molecular FormulaC19H15ClFNO8
Molecular Weight439.78 g/mol
Exact Mass439.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate
SMILESCC(C)(C)C(=O)Oc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F
InChIInChI=1S/C19H15ClFNO8/c1-19(2,3)18(27)29-15-10(20)7-8-6-9(16(25)28-14(8)13(15)21)17(26)30-22-11(23)4-5-12(22)24/h6-7H,4-5H2,1-3H3
InChIKeyNNNCIOUBLSAJBF-UHFFFAOYSA-N
XLogP2.76
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate (CID 56592827) is (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate is CC(C)(C)C(=O)Oc1c(Cl)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate?
The InChIKey is NNNCIOUBLSAJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO8/c1-19(2,3)18(27)29-15-10(20)7-8-6-9(16(25)28-14(8)13(15)21)17(26)30-22-11(23)4-5-12(22)24/h6-7H,4-5H2,1-3H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate has a molecular weight of 439.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 56592827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).