5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one

C13H12FNO3 — CID 176861724

IUPAC5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one
SMILESO=C(CCc1ccc(F)cc1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C13H12FNO3/c14-10-4-1-9(2-5-10)3-6-11(16)7-12-8-13(17)15-18-12/h1-2,4-5,8H,3,6-7H2,(H,15,17)
InChIKeyNNNVYFGMHKMEDP-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.85
Rot. Bonds5

About 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one

5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one (PubChem CID 176861724) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one
PubChem CID176861724
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one
SMILESO=C(CCc1ccc(F)cc1)Cc1cc(=O)[nH]o1
InChIInChI=1S/C13H12FNO3/c14-10-4-1-9(2-5-10)3-6-11(16)7-12-8-13(17)15-18-12/h1-2,4-5,8H,3,6-7H2,(H,15,17)
InChIKeyNNNVYFGMHKMEDP-UHFFFAOYSA-N
XLogP1.85
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one (CID 176861724) is 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one is O=C(CCc1ccc(F)cc1)Cc1cc(=O)[nH]o1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one?
The InChIKey is NNNVYFGMHKMEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-10-4-1-9(2-5-10)3-6-11(16)7-12-8-13(17)15-18-12/h1-2,4-5,8H,3,6-7H2,(H,15,17).
What are the key properties of 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one?
5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one has a molecular weight of 249.24 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-2-oxobutyl]-1,2-oxazol-3-one is sourced from PubChem (CID 176861724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).