1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one

C12H13FO2 — CID 146006736

IUPAC1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H13FO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h3,6-8H,1,4-5H2,2H3
InChIKeyIUAZHWQIVZDBAA-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.98
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one

1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one (PubChem CID 146006736) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
PubChem CID146006736
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H13FO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h3,6-8H,1,4-5H2,2H3
InChIKeyIUAZHWQIVZDBAA-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
CID 114974988
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
CID 116555583
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
3-cyclopentyl-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 43474035
2-(3,4-dimethylphenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 62551978

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one (CID 146006736) is 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one is C=CCCC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one?
The InChIKey is IUAZHWQIVZDBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one?
1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one has a molecular weight of 208.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one is sourced from PubChem (CID 146006736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).