3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one

C13H10ClFO3 — CID 1490067

IUPAC3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C13H10ClFO3/c1-8-13(12(16)5-6-17-8)18-7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3
InChIKeyIUSCPZITJPJRSX-UHFFFAOYSA-N
MW268.67 g/mol
LogP3.32
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one

3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one (PubChem CID 1490067) has the molecular formula C13H10ClFO3 and a molecular weight of 268.67 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one
PubChem CID1490067
Molecular FormulaC13H10ClFO3
Molecular Weight268.67 g/mol
Exact Mass268.03
IUPAC Name3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C13H10ClFO3/c1-8-13(12(16)5-6-17-8)18-7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3
InChIKeyIUSCPZITJPJRSX-UHFFFAOYSA-N
XLogP3.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one (CID 1490067) is 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one?
The InChIKey is IUSCPZITJPJRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO3/c1-8-13(12(16)5-6-17-8)18-7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one?
3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one has a molecular weight of 268.67 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methylpyran-4-one is sourced from PubChem (CID 1490067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).