methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate

C17H12F3NO5 — CID 58477324

IUPACmethyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2cccnc2C(F)(F)F)c1O
InChIInChI=1S/C17H12F3NO5/c1-26-16(25)11-5-2-4-9(14(11)24)12(22)8-13(23)10-6-3-7-21-15(10)17(18,19)20/h2-7,24H,8H2,1H3
InChIKeyKDJMCPDZUWDJCS-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate

methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate (PubChem CID 58477324) has the molecular formula C17H12F3NO5 and a molecular weight of 367.28 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate
PubChem CID58477324
Molecular FormulaC17H12F3NO5
Molecular Weight367.28 g/mol
Exact Mass367.07
IUPAC Namemethyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2cccnc2C(F)(F)F)c1O
InChIInChI=1S/C17H12F3NO5/c1-26-16(25)11-5-2-4-9(14(11)24)12(22)8-13(23)10-6-3-7-21-15(10)17(18,19)20/h2-7,24H,8H2,1H3
InChIKeyKDJMCPDZUWDJCS-UHFFFAOYSA-N
XLogP3.05
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
2-(trifluoromethyl)pyridine-3-carboxamide
CID 6425058
N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 58243821
2-(trifluoromethyl)pyridine-3-carbohydrazide
CID 67037194
methyl 2-hydroxy-3-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]benzoate
CID 56543418
methyl 2-hydroxy-3-(pyridin-2-ylamino)benzoate
CID 70821740
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-methylpyridine-3-carboxylate
CID 7015327
1-(2-hydroxy-3-nitrophenyl)-3-[2-(trifluoromethyl)-3-pyridinyl]propane-1,3-dione;8-nitro-2-[2-(trifluoromethyl)-3-pyridinyl]chromen-4-one
CID 157214447
[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 75496743

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate (CID 58477324) is methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate is COC(=O)c1cccc(C(=O)CC(=O)c2cccnc2C(F)(F)F)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate?
The InChIKey is KDJMCPDZUWDJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO5/c1-26-16(25)11-5-2-4-9(14(11)24)12(22)8-13(23)10-6-3-7-21-15(10)17(18,19)20/h2-7,24H,8H2,1H3.
What are the key properties of methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate?
methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate has a molecular weight of 367.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate is sourced from PubChem (CID 58477324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).