ethyl (E)-2-fluoro-3-phenylbut-2-enoate

C12H13FO2 — CID 12705934

IUPACethyl (E)-2-fluoro-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-3-15-12(14)11(13)9(2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+
InChIKeyWKRRDTPSMRXYNZ-PKNBQFBNSA-N
MW208.23 g/mol
LogP2.95
Rot. Bonds3

About ethyl (E)-2-fluoro-3-phenylbut-2-enoate

ethyl (E)-2-fluoro-3-phenylbut-2-enoate (PubChem CID 12705934) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-phenylbut-2-enoate
PubChem CID12705934
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Nameethyl (E)-2-fluoro-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1ccccc1
InChIInChI=1S/C12H13FO2/c1-3-15-12(14)11(13)9(2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+
InChIKeyWKRRDTPSMRXYNZ-PKNBQFBNSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.95
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 2,3-diphenylbut-2-enoate
CID 175493323
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
CID 131879018
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-phenylbut-2-enoate (CID 12705934) is ethyl (E)-2-fluoro-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-phenylbut-2-enoate is CCOC(=O)/C(F)=C(/C)c1ccccc1.
What is the InChIKey of ethyl (E)-2-fluoro-3-phenylbut-2-enoate?
The InChIKey is WKRRDTPSMRXYNZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-15-12(14)11(13)9(2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-2-fluoro-3-phenylbut-2-enoate?
ethyl (E)-2-fluoro-3-phenylbut-2-enoate has a molecular weight of 208.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3-phenylbut-2-enoate is sourced from PubChem (CID 12705934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).