2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate

C13H15FO3 — CID 78760883

IUPAC2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCCOc1ccccc1F
InChIInChI=1S/C13H15FO3/c1-10(2)9-13(15)17-8-7-16-12-6-4-3-5-11(12)14/h3-6,9H,7-8H2,1-2H3
InChIKeyILTJSFLWVKZXKD-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.71
Rot. Bonds5

About 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate

2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate (PubChem CID 78760883) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate
PubChem CID78760883
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCCOc1ccccc1F
InChIInChI=1S/C13H15FO3/c1-10(2)9-13(15)17-8-7-16-12-6-4-3-5-11(12)14/h3-6,9H,7-8H2,1-2H3
InChIKeyILTJSFLWVKZXKD-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 28948853
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2-(2-fluorophenoxy)ethyl 2-(4-fluorophenyl)acetate
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CID 60717911
1-fluoro-2-(2-methylbut-2-enoxy)benzene
CID 173024288
2-(2-fluorophenoxy)ethyl 2-amino-3-chlorobenzoate
CID 31149133
(2S)-2-amino-N-[2-(2-fluorophenoxy)ethyl]-4-methylpentanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate (CID 78760883) is 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCCOc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate?
The InChIKey is ILTJSFLWVKZXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-10(2)9-13(15)17-8-7-16-12-6-4-3-5-11(12)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate?
2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate has a molecular weight of 238.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 3-methylbut-2-enoate is sourced from PubChem (CID 78760883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).