2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid

C16H12F3NO4 — CID 91058731

IUPAC2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid
SMILESO=C(O)C(=O)Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)11-3-1-10(2-4-11)9-24-13-6-5-12(20-8-13)7-14(21)15(22)23/h1-6,8H,7,9H2,(H,22,23)
InChIKeyOHXXGOIGICTCLN-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.88
Rot. Bonds6

About 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid

2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid (PubChem CID 91058731) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid
PubChem CID91058731
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid
SMILESO=C(O)C(=O)Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)11-3-1-10(2-4-11)9-24-13-6-5-12(20-8-13)7-14(21)15(22)23/h1-6,8H,7,9H2,(H,22,23)
InChIKeyOHXXGOIGICTCLN-UHFFFAOYSA-N
XLogP2.88
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]acetamide
CID 135394741
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 115800898
2-oxo-3-(4-phenylmethoxy-2-pyridinyl)propanoic acid
CID 91387791
2-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
CID 60605202
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid?
The IUPAC name of 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid (CID 91058731) is 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid?
The canonical SMILES for 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid is O=C(O)C(=O)Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid?
The InChIKey is OHXXGOIGICTCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c17-16(18,19)11-3-1-10(2-4-11)9-24-13-6-5-12(20-8-13)7-14(21)15(22)23/h1-6,8H,7,9H2,(H,22,23).
What are the key properties of 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid?
2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid has a molecular weight of 339.27 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 91058731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).