6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one

C18H20FNO — CID 143235133

IUPAC6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one
SMILESC=C/C(C)=C\c1c(C)cc(/C(C=C)=C/C=C(\C)F)[nH]c1=O
InChIInChI=1S/C18H20FNO/c1-6-12(3)10-16-13(4)11-17(20-18(16)21)15(7-2)9-8-14(5)19/h6-11H,1-2H2,3-5H3,(H,20,21)/b12-10-,14-8+,15-9+
InChIKeyZKJLWLJODCDXSJ-QVUDPWQFSA-N
MW285.36 g/mol
LogP4.72
Rot. Bonds5

About 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one

6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one (PubChem CID 143235133) has the molecular formula C18H20FNO and a molecular weight of 285.36 g/mol. Its IUPAC name is 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one
PubChem CID143235133
Molecular FormulaC18H20FNO
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC Name6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one
SMILESC=C/C(C)=C\c1c(C)cc(/C(C=C)=C/C=C(\C)F)[nH]c1=O
InChIInChI=1S/C18H20FNO/c1-6-12(3)10-16-13(4)11-17(20-18(16)21)15(7-2)9-8-14(5)19/h6-11H,1-2H2,3-5H3,(H,20,21)/b12-10-,14-8+,15-9+
InChIKeyZKJLWLJODCDXSJ-QVUDPWQFSA-N
XLogP4.72
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 15210459
6-butyl-3-(fluoromethyl)-1H-pyridin-2-one
CID 19012326
6-(2-Fluoropropan-2-yl)pyridin-2-ol
CID 59928343
3-methyl-6-(1,1,2,2-tetrafluoroethyl)-1H-pyridin-2-one
CID 87477737
3-Ethyl-6-(trifluoromethyl)pyridin-2-ol
CID 89003285
(6E)-6-[(E)-2-fluorobut-2-enylidene]-5,5-dimethylpyridin-2-one
CID 89207139
4-fluoro-6-propan-2-yl-1H-pyridin-2-one
CID 89973677
1-tert-butyl-6-fluoro-2H-isoquinolin-3-one
CID 90892190
6-propan-2-yl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106517869
4-fluoro-3,5,6-trimethyl-1H-pyridin-2-one
CID 122545019
5-fluoro-1,4-dimethyl-2H-isoquinolin-3-one
CID 123235294
3-(difluoromethyl)-5,6-diethyl-1H-pyridin-2-one
CID 123654562

Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one?
The IUPAC name of 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one (CID 143235133) is 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one is C=C/C(C)=C\c1c(C)cc(/C(C=C)=C/C=C(\C)F)[nH]c1=O.
What is the InChIKey of 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one?
The InChIKey is ZKJLWLJODCDXSJ-QVUDPWQFSA-N. The full InChI is InChI=1S/C18H20FNO/c1-6-12(3)10-16-13(4)11-17(20-18(16)21)15(7-2)9-8-14(5)19/h6-11H,1-2H2,3-5H3,(H,20,21)/b12-10-,14-8+,15-9+.
What are the key properties of 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one?
6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one has a molecular weight of 285.36 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1H-pyridin-2-one is sourced from PubChem (CID 143235133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).