5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid

C13H15FO4 — CID 10890444

IUPAC5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)c1ccccc1F
InChIInChI=1S/C13H15FO4/c1-2-18-13(17)10(7-8-12(15)16)9-5-3-4-6-11(9)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)
InChIKeyVRLVCOZFMKXLJX-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.34
Rot. Bonds6

About 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid

5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid (PubChem CID 10890444) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid
PubChem CID10890444
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)c1ccccc1F
InChIInChI=1S/C13H15FO4/c1-2-18-13(17)10(7-8-12(15)16)9-5-3-4-6-11(9)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)
InChIKeyVRLVCOZFMKXLJX-UHFFFAOYSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
2-(2-fluorophenyl)heptanoic acid
CID 79439623
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
2-(2-fluorophenyl)pentanediamide
CID 20546135
5-ethoxy-2-(2-fluorophenyl)pentanoic acid
CID 79439803
4-amino-2-(2-fluorophenyl)butanoic acid
CID 82158228
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
4-amino-2-(2-fluorophenyl)-N-propylbutanamide
CID 112515667
2-(2-fluorophenyl)butanedioic acid
CID 50990542
methyl 2-(2-fluorophenyl)-3-hydroxypropanoate
CID 117244488
2-(2-fluorophenyl)-5-methylhexanoic acid
CID 79439797

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid (CID 10890444) is 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid is CCOC(=O)C(CCC(=O)O)c1ccccc1F.
What is the InChIKey of 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is VRLVCOZFMKXLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-2-18-13(17)10(7-8-12(15)16)9-5-3-4-6-11(9)14/h3-6,10H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid?
5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 10890444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).