3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid

C14H13F3O5 — CID 70149800

IUPAC3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
SMILESO=C(O)CC(=O)COc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O5/c15-14(16,17)12(19)6-3-9-1-4-11(5-2-9)22-8-10(18)7-13(20)21/h1-2,4-5H,3,6-8H2,(H,20,21)
InChIKeyMZKOLWNMJZSMJE-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.17
Rot. Bonds8

About 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid

3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid (PubChem CID 70149800) has the molecular formula C14H13F3O5 and a molecular weight of 318.25 g/mol. Its IUPAC name is 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
PubChem CID70149800
Molecular FormulaC14H13F3O5
Molecular Weight318.25 g/mol
Exact Mass318.07
IUPAC Name3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
SMILESO=C(O)CC(=O)COc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O5/c15-14(16,17)12(19)6-3-9-1-4-11(5-2-9)22-8-10(18)7-13(20)21/h1-2,4-5H,3,6-8H2,(H,20,21)
InChIKeyMZKOLWNMJZSMJE-UHFFFAOYSA-N
XLogP2.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
CID 117047036
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid?
The IUPAC name of 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid (CID 70149800) is 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid.
What is the SMILES notation for 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid?
The canonical SMILES for 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid is O=C(O)CC(=O)COc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid?
The InChIKey is MZKOLWNMJZSMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O5/c15-14(16,17)12(19)6-3-9-1-4-11(5-2-9)22-8-10(18)7-13(20)21/h1-2,4-5H,3,6-8H2,(H,20,21).
What are the key properties of 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid?
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid has a molecular weight of 318.25 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid is sourced from PubChem (CID 70149800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).