(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate

C16H8F3NO8 — CID 123144479

IUPAC(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1c(F)c(F)c2cc(C(=O)On3c(O)ccc3O)c(=O)oc2c1F
InChIInChI=1S/C16H8F3NO8/c1-5(21)26-14-11(18)10(17)6-4-7(15(24)27-13(6)12(14)19)16(25)28-20-8(22)2-3-9(20)23/h2-4,22-23H,1H3
InChIKeyOJYLROHAQIEZJU-UHFFFAOYSA-N
MW399.23 g/mol
LogP1.62
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate

(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate (PubChem CID 123144479) has the molecular formula C16H8F3NO8 and a molecular weight of 399.23 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate
PubChem CID123144479
Molecular FormulaC16H8F3NO8
Molecular Weight399.23 g/mol
Exact Mass399.02
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1c(F)c(F)c2cc(C(=O)On3c(O)ccc3O)c(=O)oc2c1F
InChIInChI=1S/C16H8F3NO8/c1-5(21)26-14-11(18)10(17)6-4-7(15(24)27-13(6)12(14)19)16(25)28-20-8(22)2-3-9(20)23/h2-4,22-23H,1H3
InChIKeyOJYLROHAQIEZJU-UHFFFAOYSA-N
XLogP1.62
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate (CID 123144479) is (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate is CC(=O)Oc1c(F)c(F)c2cc(C(=O)On3c(O)ccc3O)c(=O)oc2c1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate?
The InChIKey is OJYLROHAQIEZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO8/c1-5(21)26-14-11(18)10(17)6-4-7(15(24)27-13(6)12(14)19)16(25)28-20-8(22)2-3-9(20)23/h2-4,22-23H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate has a molecular weight of 399.23 g/mol, XLogP of 1.62, 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-5,6,8-trifluoro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 123144479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).