ethyl (E)-4-(2-fluorophenyl)but-2-enoate

C12H13FO2 — CID 67059339

IUPACethyl (E)-4-(2-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccccc1F
InChIInChI=1S/C12H13FO2/c1-2-15-12(14)9-5-7-10-6-3-4-8-11(10)13/h3-6,8-9H,2,7H2,1H3/b9-5+
InChIKeyLZTRQPBHSCATFS-WEVVVXLNSA-N
MW208.23 g/mol
LogP2.49
Rot. Bonds4

About ethyl (E)-4-(2-fluorophenyl)but-2-enoate

ethyl (E)-4-(2-fluorophenyl)but-2-enoate (PubChem CID 67059339) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is ethyl (E)-4-(2-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-fluorophenyl)but-2-enoate
PubChem CID67059339
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Nameethyl (E)-4-(2-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccccc1F
InChIInChI=1S/C12H13FO2/c1-2-15-12(14)9-5-7-10-6-3-4-8-11(10)13/h3-6,8-9H,2,7H2,1H3/b9-5+
InChIKeyLZTRQPBHSCATFS-WEVVVXLNSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.49
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 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
CID 68984937
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202
methyl (E)-5-(2-fluorophenyl)pent-3-enoate
CID 101147953
ethyl (E)-4-(4-fluoroindol-1-yl)but-2-enoate
CID 82792156
ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
CID 67469685
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 145438173
ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate
CID 170706211
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
CID 72737572

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-fluorophenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-fluorophenyl)but-2-enoate (CID 67059339) is ethyl (E)-4-(2-fluorophenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-fluorophenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-fluorophenyl)but-2-enoate is CCOC(=O)/C=C/Cc1ccccc1F.
What is the InChIKey of ethyl (E)-4-(2-fluorophenyl)but-2-enoate?
The InChIKey is LZTRQPBHSCATFS-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H13FO2/c1-2-15-12(14)9-5-7-10-6-3-4-8-11(10)13/h3-6,8-9H,2,7H2,1H3/b9-5+.
What are the key properties of ethyl (E)-4-(2-fluorophenyl)but-2-enoate?
ethyl (E)-4-(2-fluorophenyl)but-2-enoate has a molecular weight of 208.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-fluorophenyl)but-2-enoate is sourced from PubChem (CID 67059339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).