3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid

C14H15FO4 — CID 54391840

IUPAC3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid
SMILESCCOC(=O)C(F)=Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H15FO4/c1-2-19-14(18)12(15)9-11-5-3-10(4-6-11)7-8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKeyVHEIDBOPAIPJJU-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.58
Rot. Bonds6

About 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid

3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid (PubChem CID 54391840) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid
PubChem CID54391840
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid
SMILESCCOC(=O)C(F)=Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H15FO4/c1-2-19-14(18)12(15)9-11-5-3-10(4-6-11)7-8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKeyVHEIDBOPAIPJJU-UHFFFAOYSA-N
XLogP2.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-fluoro-3-(4-phenoxyphenyl)prop-2-enoate
CID 625408
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
ethyl (Z)-2-fluoro-3-(3-fluorophenyl)prop-2-enoate
CID 641319
3-(4-ethylphenyl)-2-fluoroprop-2-enoic acid
CID 79726802
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169482235
ethyl (Z)-2-fluoro-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170619156
ethyl 3-phenyl-2-(2-phenylethoxy)prop-2-enoate
CID 175073664

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid (CID 54391840) is 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid is CCOC(=O)C(F)=Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid?
The InChIKey is VHEIDBOPAIPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c1-2-19-14(18)12(15)9-11-5-3-10(4-6-11)7-8-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid?
3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 54391840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).