methyl 2-(4-fluorophenyl)but-3-enoate

C11H11FO2 — CID 146844756

IUPACmethyl 2-(4-fluorophenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C11H11FO2/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h3-7,10H,1H2,2H3
InChIKeySGVQNPIITHDAFV-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-(4-fluorophenyl)but-3-enoate

methyl 2-(4-fluorophenyl)but-3-enoate (PubChem CID 146844756) has the molecular formula C11H11FO2 and a molecular weight of 194.20 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)but-3-enoate
PubChem CID146844756
Molecular FormulaC11H11FO2
Molecular Weight194.20 g/mol
Exact Mass194.07
IUPAC Namemethyl 2-(4-fluorophenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C11H11FO2/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h3-7,10H,1H2,2H3
InChIKeySGVQNPIITHDAFV-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.27
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

methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
CID 102598500
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
CID 88850846
methyl 2-(4-fluorophenyl)-5-oxopentanoate
CID 87327496

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)but-3-enoate?
The IUPAC name of methyl 2-(4-fluorophenyl)but-3-enoate (CID 146844756) is methyl 2-(4-fluorophenyl)but-3-enoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)but-3-enoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)but-3-enoate is C=CC(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)but-3-enoate?
The InChIKey is SGVQNPIITHDAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h3-7,10H,1H2,2H3.
What are the key properties of methyl 2-(4-fluorophenyl)but-3-enoate?
methyl 2-(4-fluorophenyl)but-3-enoate has a molecular weight of 194.20 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)but-3-enoate is sourced from PubChem (CID 146844756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).