4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid

C14H15F3O4 — CID 82262879

IUPAC4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCCCOc1ccc(C(F)(F)F)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H15F3O4/c1-2-7-21-12-5-3-9(14(15,16)17)8-10(12)11(18)4-6-13(19)20/h3,5,8H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyIIKITPCBYOZRIE-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.54
Rot. Bonds7

About 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid

4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 82262879) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID82262879
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCCCOc1ccc(C(F)(F)F)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H15F3O4/c1-2-7-21-12-5-3-9(14(15,16)17)8-10(12)11(18)4-6-13(19)20/h3,5,8H,2,4,6-7H2,1H3,(H,19,20)
InChIKeyIIKITPCBYOZRIE-UHFFFAOYSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
cyclopropyl-[2-propoxy-5-(trifluoromethyl)phenyl]methanone
CID 82262902
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-one
CID 82262863
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751
2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
1-(5-fluoro-2-propoxyphenyl)propan-1-one
CID 82268324

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid (CID 82262879) is 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid is CCCOc1ccc(C(F)(F)F)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is IIKITPCBYOZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-2-7-21-12-5-3-9(14(15,16)17)8-10(12)11(18)4-6-13(19)20/h3,5,8H,2,4,6-7H2,1H3,(H,19,20).
What are the key properties of 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid?
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 304.26 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 82262879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).