4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one

C14H12F3NO2 — CID 162560217

IUPAC4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one
SMILESC#C/C(=C\C=C(/C)COc1cc[nH]c(=O)c1)C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c1-3-11(14(15,16)17)5-4-10(2)9-20-12-6-7-18-13(19)8-12/h1,4-8H,9H2,2H3,(H,18,19)/b10-4+,11-5+
InChIKeyHFJOYSUGRYTFAW-ZVSIBQGLSA-N
MW283.25 g/mol
LogP2.82
Rot. Bonds4

About 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one

4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one (PubChem CID 162560217) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one
PubChem CID162560217
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one
SMILESC#C/C(=C\C=C(/C)COc1cc[nH]c(=O)c1)C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c1-3-11(14(15,16)17)5-4-10(2)9-20-12-6-7-18-13(19)8-12/h1,4-8H,9H2,2H3,(H,18,19)/b10-4+,11-5+
InChIKeyHFJOYSUGRYTFAW-ZVSIBQGLSA-N
XLogP2.82
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one?
The IUPAC name of 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one (CID 162560217) is 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one.
What is the SMILES notation for 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one?
The canonical SMILES for 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one is C#C/C(=C\C=C(/C)COc1cc[nH]c(=O)c1)C(F)(F)F.
What is the InChIKey of 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one?
The InChIKey is HFJOYSUGRYTFAW-ZVSIBQGLSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-3-11(14(15,16)17)5-4-10(2)9-20-12-6-7-18-13(19)8-12/h1,4-8H,9H2,2H3,(H,18,19)/b10-4+,11-5+.
What are the key properties of 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one?
4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one has a molecular weight of 283.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-2-methyl-5-(trifluoromethyl)hepta-2,4-dien-6-ynoxy]-1H-pyridin-2-one is sourced from PubChem (CID 162560217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).