3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one

C14H14F2O3 — CID 169498865

IUPAC3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one
SMILESO=C1CCOCC1C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2O3/c15-11-3-1-9(7-12(11)16)2-4-13(17)10-8-19-6-5-14(10)18/h1,3,7,10H,2,4-6,8H2
InChIKeyCSHCQZNNYIAUPO-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.07
Rot. Bonds4

About 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one

3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one (PubChem CID 169498865) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one
PubChem CID169498865
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one
SMILESO=C1CCOCC1C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C14H14F2O3/c15-11-3-1-9(7-12(11)16)2-4-13(17)10-8-19-6-5-14(10)18/h1,3,7,10H,2,4-6,8H2
InChIKeyCSHCQZNNYIAUPO-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one?
The IUPAC name of 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one (CID 169498865) is 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one is O=C1CCOCC1C(=O)CCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one?
The InChIKey is CSHCQZNNYIAUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O3/c15-11-3-1-9(7-12(11)16)2-4-13(17)10-8-19-6-5-14(10)18/h1,3,7,10H,2,4-6,8H2.
What are the key properties of 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one?
3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one has a molecular weight of 268.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)propanoyl]oxan-4-one is sourced from PubChem (CID 169498865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).