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

C19H22F3NO5 — CID 163959703

IUPAC4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(=C(O)c2ccc(C(F)(F)F)nc2COCCOC)C1=O
InChIInChI=1S/C19H22F3NO5/c1-3-11-4-6-14(24)16(17(11)25)18(26)12-5-7-15(19(20,21)22)23-13(12)10-28-9-8-27-2/h5,7,11,26H,3-4,6,8-10H2,1-2H3
InChIKeySFQIAOLRINQRFD-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.49
Rot. Bonds7

About 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione

4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione (PubChem CID 163959703) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
PubChem CID163959703
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Name4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(=C(O)c2ccc(C(F)(F)F)nc2COCCOC)C1=O
InChIInChI=1S/C19H22F3NO5/c1-3-11-4-6-14(24)16(17(11)25)18(26)12-5-7-15(19(20,21)22)23-13(12)10-28-9-8-27-2/h5,7,11,26H,3-4,6,8-10H2,1-2H3
InChIKeySFQIAOLRINQRFD-UHFFFAOYSA-N
XLogP3.49
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione (CID 163959703) is 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione is CCC1CCC(=O)C(=C(O)c2ccc(C(F)(F)F)nc2COCCOC)C1=O.
What is the InChIKey of 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The InChIKey is SFQIAOLRINQRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-3-11-4-6-14(24)16(17(11)25)18(26)12-5-7-15(19(20,21)22)23-13(12)10-28-9-8-27-2/h5,7,11,26H,3-4,6,8-10H2,1-2H3.
What are the key properties of 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione has a molecular weight of 401.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 163959703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).