5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one

C13H11FO4 — CID 3840239

IUPAC5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCc1cccc(F)c1
InChIInChI=1S/C13H11FO4/c14-10-3-1-2-9(4-10)7-18-13-8-17-11(6-15)5-12(13)16/h1-5,8,15H,6-7H2
InChIKeyJAZGVUYYWVMRRM-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.85
Rot. Bonds4

About 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one

5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 3840239) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID3840239
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCc1cccc(F)c1
InChIInChI=1S/C13H11FO4/c14-10-3-1-2-9(4-10)7-18-13-8-17-11(6-15)5-12(13)16/h1-5,8,15H,6-7H2
InChIKeyJAZGVUYYWVMRRM-UHFFFAOYSA-N
XLogP1.85
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one (CID 3840239) is 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1OCc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is JAZGVUYYWVMRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4/c14-10-3-1-2-9(4-10)7-18-13-8-17-11(6-15)5-12(13)16/h1-5,8,15H,6-7H2.
What are the key properties of 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 250.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 3840239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).