2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione

C17H18F3NO5 — CID 20749431

IUPAC2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C17H18F3NO5/c1-25-7-8-26-9-11-10(5-6-14(21-11)17(18,19)20)16(24)15-12(22)3-2-4-13(15)23/h5-6,24H,2-4,7-9H2,1H3
InChIKeyQZQHMOCGZABANH-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.85
Rot. Bonds6

About 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione

2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione (PubChem CID 20749431) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
PubChem CID20749431
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Name2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C17H18F3NO5/c1-25-7-8-26-9-11-10(5-6-14(21-11)17(18,19)20)16(24)15-12(22)3-2-4-13(15)23/h5-6,24H,2-4,7-9H2,1H3
InChIKeyQZQHMOCGZABANH-UHFFFAOYSA-N
XLogP2.85
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 163959703
(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
CID 90697258
3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59428277
5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
CID 162584326
3-ethyl-2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine
CID 144771514
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169434452
5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one
CID 142795634
[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 126564818
N-methoxy-2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 89007598
2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione
CID 137429010

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione (CID 20749431) is 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione is COCCOCc1nc(C(F)(F)F)ccc1C(O)=C1C(=O)CCCC1=O.
What is the InChIKey of 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The InChIKey is QZQHMOCGZABANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-25-7-8-26-9-11-10(5-6-14(21-11)17(18,19)20)16(24)15-12(22)3-2-4-13(15)23/h5-6,24H,2-4,7-9H2,1H3.
What are the key properties of 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione has a molecular weight of 373.33 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 20749431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).