3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid

C17H15FO4 — CID 176915568

IUPAC3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C17H15FO4/c1-2-22-17(21)15(16(19)20)12-8-9-13(14(18)10-12)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,19,20)
InChIKeyLQUFDKWXUUSEPW-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.22
Rot. Bonds5

About 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid

3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid (PubChem CID 176915568) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid
PubChem CID176915568
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C17H15FO4/c1-2-22-17(21)15(16(19)20)12-8-9-13(14(18)10-12)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,19,20)
InChIKeyLQUFDKWXUUSEPW-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
(2S)-2-amino-2-(3-fluoro-4-phenylphenyl)acetic acid
CID 135292614
1-bromopentane;2-(3-fluoro-4-phenylphenyl)propanoic acid
CID 174803768
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-chloro-2-(3-fluoro-4-phenylphenyl)acetic acid
CID 163851798
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid (CID 176915568) is 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid?
The InChIKey is LQUFDKWXUUSEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4/c1-2-22-17(21)15(16(19)20)12-8-9-13(14(18)10-12)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,19,20).
What are the key properties of 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid?
3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid has a molecular weight of 302.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(3-fluoro-4-phenylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 176915568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).