2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one

C19H22F3NO3 — CID 89343780

IUPAC2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one
SMILESC=C1CCCC(=O)C1C(=C)c1ccc(C(F)(F)F)nc1COCCOC
InChIInChI=1S/C19H22F3NO3/c1-12-5-4-6-16(24)18(12)13(2)14-7-8-17(19(20,21)22)23-15(14)11-26-10-9-25-3/h7-8,18H,1-2,4-6,9-11H2,3H3
InChIKeyMEWBJHSEQUOEHD-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.20
Rot. Bonds7

About 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one

2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one (PubChem CID 89343780) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one
PubChem CID89343780
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one
SMILESC=C1CCCC(=O)C1C(=C)c1ccc(C(F)(F)F)nc1COCCOC
InChIInChI=1S/C19H22F3NO3/c1-12-5-4-6-16(24)18(12)13(2)14-7-8-17(19(20,21)22)23-15(14)11-26-10-9-25-3/h7-8,18H,1-2,4-6,9-11H2,3H3
InChIKeyMEWBJHSEQUOEHD-UHFFFAOYSA-N
XLogP4.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one?
The IUPAC name of 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one (CID 89343780) is 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one.
What is the SMILES notation for 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one?
The canonical SMILES for 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one is C=C1CCCC(=O)C1C(=C)c1ccc(C(F)(F)F)nc1COCCOC.
What is the InChIKey of 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one?
The InChIKey is MEWBJHSEQUOEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-12-5-4-6-16(24)18(12)13(2)14-7-8-17(19(20,21)22)23-15(14)11-26-10-9-25-3/h7-8,18H,1-2,4-6,9-11H2,3H3.
What are the key properties of 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one?
2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one has a molecular weight of 369.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]ethenyl]-3-methylidenecyclohexan-1-one is sourced from PubChem (CID 89343780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).