5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one

C13H10ClFO4 — CID 1480772

IUPAC5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCc1c(F)cccc1Cl
InChIInChI=1S/C13H10ClFO4/c14-10-2-1-3-11(15)9(10)6-19-13-7-18-8(5-16)4-12(13)17/h1-4,7,16H,5-6H2
InChIKeyIFVVRAQFBJPQMF-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.50
Rot. Bonds4

About 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one

5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 1480772) has the molecular formula C13H10ClFO4 and a molecular weight of 284.67 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID1480772
Molecular FormulaC13H10ClFO4
Molecular Weight284.67 g/mol
Exact Mass284.03
IUPAC Name5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCc1c(F)cccc1Cl
InChIInChI=1S/C13H10ClFO4/c14-10-2-1-3-11(15)9(10)6-19-13-7-18-8(5-16)4-12(13)17/h1-4,7,16H,5-6H2
InChIKeyIFVVRAQFBJPQMF-UHFFFAOYSA-N
XLogP2.50
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
CID 901598
3-[(2-chloro-6-fluorobenzyl)oxy]-2-methyl-4H-pyran-4-one
CID 1490067
5-[(3-fluorobenzyl)oxy]-2-(hydroxymethyl)-4H-pyran-4-one
CID 3840239
3-((2,4-Dichlorobenzyl)oxy)-2-methyl-4H-pyran-4-one
CID 1490084
2-(2-chloro-6-fluorophenyl)-4-hydroxy-3-methyl-2H-furan-5-one
CID 2805249
2-hydroxymethyl-3-benzyloxy-6-methyl-pyran-4(1H)-one
CID 11139409
3-((2,6-Dichlorobenzyl)oxy)-2-methyl-4H-pyran-4-one
CID 2767275
3-[(4-chlorobenzyl)oxy]-2-methyl-4H-pyran-4-one
CID 2726441
2-(Hydroxymethyl)-3-(phenylmethoxy)-4H-pyran-4-one
CID 21792545
5-[(3-Fluorophenyl)methoxy]-4-oxopyran-2-carboxylic acid
CID 24962256
5-[(4-fluorobenzyl)oxy]-4-oxo-4H-pyran-2-carboxylic acid
CID 33679343
5-[(2-fluorobenzyl)oxy]-4-oxo-4H-pyran-2-carboxylic acid
CID 45493384

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one (CID 1480772) is 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1OCc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is IFVVRAQFBJPQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO4/c14-10-2-1-3-11(15)9(10)6-19-13-7-18-8(5-16)4-12(13)17/h1-4,7,16H,5-6H2.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one?
5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 284.67 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 1480772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).