ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate

C13H14F2O2 — CID 57470571

IUPACethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate
SMILESC=Cc1cc(CCC(=O)OCC)cc(F)c1F
InChIInChI=1S/C13H14F2O2/c1-3-10-7-9(8-11(14)13(10)15)5-6-12(16)17-4-2/h3,7-8H,1,4-6H2,2H3
InChIKeyOCRHLJBAACFUPQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.10
Rot. Bonds5

About ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate

ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate (PubChem CID 57470571) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate
PubChem CID57470571
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate
SMILESC=Cc1cc(CCC(=O)OCC)cc(F)c1F
InChIInChI=1S/C13H14F2O2/c1-3-10-7-9(8-11(14)13(10)15)5-6-12(16)17-4-2/h3,7-8H,1,4-6H2,2H3
InChIKeyOCRHLJBAACFUPQ-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate
CID 68794275
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
methyl 3-(4-ethenyl-3-fluorophenyl)propanoate
CID 167531141
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
CID 19962357
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate?
The IUPAC name of ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate (CID 57470571) is ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate?
The canonical SMILES for ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate is C=Cc1cc(CCC(=O)OCC)cc(F)c1F.
What is the InChIKey of ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate?
The InChIKey is OCRHLJBAACFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-3-10-7-9(8-11(14)13(10)15)5-6-12(16)17-4-2/h3,7-8H,1,4-6H2,2H3.
What are the key properties of ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate?
ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate has a molecular weight of 240.25 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate is sourced from PubChem (CID 57470571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).