3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one

C11H9FO4 — CID 164597280

IUPAC3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
SMILESCOc1cc(O)cc2oc(=O)c(F)c(C)c12
InChIInChI=1S/C11H9FO4/c1-5-9-7(15-2)3-6(13)4-8(9)16-11(14)10(5)12/h3-4,13H,1-2H3
InChIKeyQSHUCMNEALQNQX-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.95
Rot. Bonds1

About 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one

3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one (PubChem CID 164597280) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
PubChem CID164597280
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
SMILESCOc1cc(O)cc2oc(=O)c(F)c(C)c12
InChIInChI=1S/C11H9FO4/c1-5-9-7(15-2)3-6(13)4-8(9)16-11(14)10(5)12/h3-4,13H,1-2H3
InChIKeyQSHUCMNEALQNQX-UHFFFAOYSA-N
XLogP1.95
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.95
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

7-hydroxy-5-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methylchromen-2-one
CID 89404879
2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one
CID 171060646
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromen-4-one
CID 69325736
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
3-fluoro-5-methoxy-4-methylphenol
CID 84650327
1-acetyl-3-hydroxy-10-methoxybenzo[c]chromen-6-one
CID 171935988
7-hydroxy-2-(4-hydroxyphenoxy)-3,5-dimethoxychromen-4-one
CID 163010964
3-hydroxy-8,10-dimethoxybenzo[c]chromen-6-one
CID 169439551
ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol
CID 161120744
5-methoxy-3,4-dimethyl-7-(5-methylthiophen-2-yl)chromen-2-one
CID 19751436
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-methylchromen-2-one
CID 90933686

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one (CID 164597280) is 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one is COc1cc(O)cc2oc(=O)c(F)c(C)c12.
What is the InChIKey of 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one?
The InChIKey is QSHUCMNEALQNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO4/c1-5-9-7(15-2)3-6(13)4-8(9)16-11(14)10(5)12/h3-4,13H,1-2H3.
What are the key properties of 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one?
3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one has a molecular weight of 224.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 164597280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).