ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate

C12H12F2O2 — CID 104503673

IUPACethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c1-3-16-12(15)8(2)6-9-4-5-10(13)11(14)7-9/h4-7H,3H2,1-2H3/b8-6+
InChIKeyRXHWBNIQASVBAA-SOFGYWHQSA-N
MW226.22 g/mol
LogP2.93
Rot. Bonds3

About ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate

ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate (PubChem CID 104503673) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
PubChem CID104503673
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Nameethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c1-3-16-12(15)8(2)6-9-4-5-10(13)11(14)7-9/h4-7H,3H2,1-2H3/b8-6+
InChIKeyRXHWBNIQASVBAA-SOFGYWHQSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
CID 121002140
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10467872
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
CID 158440424
ethyl (E)-3-(3-hydroxy-4-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10084052
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 15311955
ethyl 3-[5-[6-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-methylprop-2-enoate
CID 59034792

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate (CID 104503673) is ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(F)c(F)c1.
What is the InChIKey of ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate?
The InChIKey is RXHWBNIQASVBAA-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-3-16-12(15)8(2)6-9-4-5-10(13)11(14)7-9/h4-7H,3H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate has a molecular weight of 226.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 104503673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).