(2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate

C14H7F2NO7 — CID 91493097

IUPAC(2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C14H7F2NO7/c15-7-4-5-3-6(13(21)23-12(5)10(16)11(7)20)14(22)24-17-8(18)1-2-9(17)19/h1-4,18-20H
InChIKeyUSGDOPYGAQDEQA-UHFFFAOYSA-N
MW339.21 g/mol
LogP1.26
Rot. Bonds2

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

(2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate (PubChem CID 91493097) has the molecular formula C14H7F2NO7 and a molecular weight of 339.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
PubChem CID91493097
Molecular FormulaC14H7F2NO7
Molecular Weight339.21 g/mol
Exact Mass339.02
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C14H7F2NO7/c15-7-4-5-3-6(13(21)23-12(5)10(16)11(7)20)14(22)24-17-8(18)1-2-9(17)19/h1-4,18-20H
InChIKeyUSGDOPYGAQDEQA-UHFFFAOYSA-N
XLogP1.26
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate (CID 91493097) is (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate is O=C(On1c(O)ccc1O)c1cc2cc(F)c(O)c(F)c2oc1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate?
The InChIKey is USGDOPYGAQDEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO7/c15-7-4-5-3-6(13(21)23-12(5)10(16)11(7)20)14(22)24-17-8(18)1-2-9(17)19/h1-4,18-20H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate has a molecular weight of 339.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 91493097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).