ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate

C15H17FO3 — CID 24806982

IUPACethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1CCC(C)=O
InChIInChI=1S/C15H17FO3/c1-3-19-15(18)9-7-13-10-14(16)8-6-12(13)5-4-11(2)17/h6-10H,3-5H2,1-2H3/b9-7+
InChIKeyLZADKKIGNYACFP-VQHVLOKHSA-N
MW264.30 g/mol
LogP2.92
Rot. Bonds6

About ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate

ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate (PubChem CID 24806982) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
PubChem CID24806982
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Nameethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1CCC(C)=O
InChIInChI=1S/C15H17FO3/c1-3-19-15(18)9-7-13-10-14(16)8-6-12(13)5-4-11(2)17/h6-10H,3-5H2,1-2H3/b9-7+
InChIKeyLZADKKIGNYACFP-VQHVLOKHSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562
1,3-dimethoxypropan-2-yl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluorophenyl]propanoate
CID 122232686
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate
CID 67945581
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate (CID 24806982) is ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(F)ccc1CCC(C)=O.
What is the InChIKey of ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate?
The InChIKey is LZADKKIGNYACFP-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H17FO3/c1-3-19-15(18)9-7-13-10-14(16)8-6-12(13)5-4-11(2)17/h6-10H,3-5H2,1-2H3/b9-7+.
What are the key properties of ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate?
ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate has a molecular weight of 264.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate is sourced from PubChem (CID 24806982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).