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

C16H8Cl2FNO8 — CID 56591968

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1c(Cl)c(F)c2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1Cl
InChIInChI=1S/C16H8Cl2FNO8/c1-5(21)26-14-10(17)12(19)6-4-7(15(24)27-13(6)11(14)18)16(25)28-20-8(22)2-3-9(20)23/h4H,2-3H2,1H3
InChIKeyREAGBFLTFYKQCE-UHFFFAOYSA-N
MW432.14 g/mol
LogP2.38
Rot. Bonds3

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

(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate (PubChem CID 56591968) has the molecular formula C16H8Cl2FNO8 and a molecular weight of 432.14 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate
PubChem CID56591968
Molecular FormulaC16H8Cl2FNO8
Molecular Weight432.14 g/mol
Exact Mass430.96
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1c(Cl)c(F)c2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1Cl
InChIInChI=1S/C16H8Cl2FNO8/c1-5(21)26-14-10(17)12(19)6-4-7(15(24)27-13(6)11(14)18)16(25)28-20-8(22)2-3-9(20)23/h4H,2-3H2,1H3
InChIKeyREAGBFLTFYKQCE-UHFFFAOYSA-N
XLogP2.38
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.14
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate (CID 56591968) is (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate is CC(=O)Oc1c(Cl)c(F)c2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1Cl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate?
The InChIKey is REAGBFLTFYKQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2FNO8/c1-5(21)26-14-10(17)12(19)6-4-7(15(24)27-13(6)11(14)18)16(25)28-20-8(22)2-3-9(20)23/h4H,2-3H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate has a molecular weight of 432.14 g/mol, XLogP of 2.38, 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-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 56591968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).