(2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

C16H11F2NO7 — CID 91595586

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)On2c(O)ccc2O)c(=O)oc2c(F)c(O)c(F)cc12
InChIInChI=1S/C16H11F2NO7/c1-6-7-4-9(17)14(23)13(18)15(7)25-16(24)8(6)5-12(22)26-19-10(20)2-3-11(19)21/h2-4,20-21,23H,5H2,1H3
InChIKeyLDCSJZODCWPVJY-UHFFFAOYSA-N
MW367.26 g/mol
LogP1.50
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate (PubChem CID 91595586) has the molecular formula C16H11F2NO7 and a molecular weight of 367.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
PubChem CID91595586
Molecular FormulaC16H11F2NO7
Molecular Weight367.26 g/mol
Exact Mass367.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)On2c(O)ccc2O)c(=O)oc2c(F)c(O)c(F)cc12
InChIInChI=1S/C16H11F2NO7/c1-6-7-4-9(17)14(23)13(18)15(7)25-16(24)8(6)5-12(22)26-19-10(20)2-3-11(19)21/h2-4,20-21,23H,5H2,1H3
InChIKeyLDCSJZODCWPVJY-UHFFFAOYSA-N
XLogP1.50
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 51.50
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) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate (CID 91595586) is (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate is Cc1c(CC(=O)On2c(O)ccc2O)c(=O)oc2c(F)c(O)c(F)cc12.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The InChIKey is LDCSJZODCWPVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO7/c1-6-7-4-9(17)14(23)13(18)15(7)25-16(24)8(6)5-12(22)26-19-10(20)2-3-11(19)21/h2-4,20-21,23H,5H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate has a molecular weight of 367.26 g/mol, XLogP of 1.50, 3 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) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 91595586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).