(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate

C16H9ClFNO8 — CID 56591686

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(C(=O)ON3C(=O)CCC3=O)c(F)c2cc1Cl
InChIInChI=1S/C16H9ClFNO8/c1-6(20)25-10-5-9-7(4-8(10)17)14(18)13(15(23)26-9)16(24)27-19-11(21)2-3-12(19)22/h4-5H,2-3H2,1H3
InChIKeyBQDVJPDPZQKVCG-UHFFFAOYSA-N
MW397.70 g/mol
LogP1.73
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate (PubChem CID 56591686) has the molecular formula C16H9ClFNO8 and a molecular weight of 397.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate
PubChem CID56591686
Molecular FormulaC16H9ClFNO8
Molecular Weight397.70 g/mol
Exact Mass397.00
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(C(=O)ON3C(=O)CCC3=O)c(F)c2cc1Cl
InChIInChI=1S/C16H9ClFNO8/c1-6(20)25-10-5-9-7(4-8(10)17)14(18)13(15(23)26-9)16(24)27-19-11(21)2-3-12(19)22/h4-5H,2-3H2,1H3
InChIKeyBQDVJPDPZQKVCG-UHFFFAOYSA-N
XLogP1.73
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 51.73
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) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate (CID 56591686) is (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate is CC(=O)Oc1cc2oc(=O)c(C(=O)ON3C(=O)CCC3=O)c(F)c2cc1Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate?
The InChIKey is BQDVJPDPZQKVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO8/c1-6(20)25-10-5-9-7(4-8(10)17)14(18)13(15(23)26-9)16(24)27-19-11(21)2-3-12(19)22/h4-5H,2-3H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate has a molecular weight of 397.70 g/mol, XLogP of 1.73, 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) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 56591686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).