6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one

C13H11FO4 — CID 153315855

IUPAC6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one
SMILESCC(C)C(=O)c1c(O)c2cc(F)ccc2oc1=O
InChIInChI=1S/C13H11FO4/c1-6(2)11(15)10-12(16)8-5-7(14)3-4-9(8)18-13(10)17/h3-6,16H,1-2H3
InChIKeyXXCWLXAOJUSTGU-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.48
Rot. Bonds2

About 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one

6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one (PubChem CID 153315855) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one.

Molecular Properties

Compound Name6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one
PubChem CID153315855
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one
SMILESCC(C)C(=O)c1c(O)c2cc(F)ccc2oc1=O
InChIInChI=1S/C13H11FO4/c1-6(2)11(15)10-12(16)8-5-7(14)3-4-9(8)18-13(10)17/h3-6,16H,1-2H3
InChIKeyXXCWLXAOJUSTGU-UHFFFAOYSA-N
XLogP2.48
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-3-hydroxy-1-benzofuran-2-yl)ethanone
CID 82372665
6-fluoro-4-oxochromene-2-carboxylate
CID 6951269
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746676
N-(2,4-difluorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54737498
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
6-fluoro-N-methyl-4-oxochromene-2-carboxamide
CID 139338161
4-acetyl-6-fluorochromen-2-one
CID 53386591
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one
CID 59746703
3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one
CID 143310034
8-fluoro-1H-chromeno[4,3-b]pyrrol-4-one
CID 145414402
3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one
CID 54745952
3-ethenyl-6-fluoro-4-methylchromen-2-one
CID 24787267

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one?
The IUPAC name of 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one (CID 153315855) is 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one.
What is the SMILES notation for 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one?
The canonical SMILES for 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one is CC(C)C(=O)c1c(O)c2cc(F)ccc2oc1=O.
What is the InChIKey of 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one?
The InChIKey is XXCWLXAOJUSTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4/c1-6(2)11(15)10-12(16)8-5-7(14)3-4-9(8)18-13(10)17/h3-6,16H,1-2H3.
What are the key properties of 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one?
6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one has a molecular weight of 250.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one is sourced from PubChem (CID 153315855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).