(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate

C16H10FNO8 — CID 123726621

IUPAC(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(C(=O)On3c(O)ccc3O)cc2cc1F
InChIInChI=1S/C16H10FNO8/c1-7(19)24-12-6-11-8(5-10(12)17)4-9(15(22)25-11)16(23)26-18-13(20)2-3-14(18)21/h2-6,20-21H,1H3
InChIKeyLKEMEZHZOOMABV-UHFFFAOYSA-N
MW363.25 g/mol
LogP1.34
Rot. Bonds3

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

(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate (PubChem CID 123726621) has the molecular formula C16H10FNO8 and a molecular weight of 363.25 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate
PubChem CID123726621
Molecular FormulaC16H10FNO8
Molecular Weight363.25 g/mol
Exact Mass363.04
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(C(=O)On3c(O)ccc3O)cc2cc1F
InChIInChI=1S/C16H10FNO8/c1-7(19)24-12-6-11-8(5-10(12)17)4-9(15(22)25-11)16(23)26-18-13(20)2-3-14(18)21/h2-6,20-21H,1H3
InChIKeyLKEMEZHZOOMABV-UHFFFAOYSA-N
XLogP1.34
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate (CID 123726621) is (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate is CC(=O)Oc1cc2oc(=O)c(C(=O)On3c(O)ccc3O)cc2cc1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate?
The InChIKey is LKEMEZHZOOMABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO8/c1-7(19)24-12-6-11-8(5-10(12)17)4-9(15(22)25-11)16(23)26-18-13(20)2-3-14(18)21/h2-6,20-21H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate has a molecular weight of 363.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-6-fluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 123726621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).