4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid

C12H11F3O4 — CID 82262810

IUPAC4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)CCC(=O)O
InChIInChI=1S/C12H11F3O4/c1-19-10-4-2-7(12(13,14)15)6-8(10)9(16)3-5-11(17)18/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyUAZOWEYJYVOLFW-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.76
Rot. Bonds5

About 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid

4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid (PubChem CID 82262810) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
PubChem CID82262810
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)CCC(=O)O
InChIInChI=1S/C12H11F3O4/c1-19-10-4-2-7(12(13,14)15)6-8(10)9(16)3-5-11(17)18/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyUAZOWEYJYVOLFW-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
CID 83949724
N,N-diethyl-2-methoxy-5-(trifluoromethyl)benzamide
CID 164894117
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid (CID 82262810) is 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid is COc1ccc(C(F)(F)F)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
The InChIKey is UAZOWEYJYVOLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-19-10-4-2-7(12(13,14)15)6-8(10)9(16)3-5-11(17)18/h2,4,6H,3,5H2,1H3,(H,17,18).
What are the key properties of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid?
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid has a molecular weight of 276.21 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82262810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).