5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid

C13H15FO4 — CID 174425583

IUPAC5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)CCCC(=O)O)c1ccccc1F
InChIInChI=1S/C13H15FO4/c1-9(10-5-2-3-6-11(10)14)18-13(17)8-4-7-12(15)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyUBLMIFIZVOVSGD-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.68
Rot. Bonds6

About 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid

5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid (PubChem CID 174425583) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid
PubChem CID174425583
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)CCCC(=O)O)c1ccccc1F
InChIInChI=1S/C13H15FO4/c1-9(10-5-2-3-6-11(10)14)18-13(17)8-4-7-12(15)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyUBLMIFIZVOVSGD-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate
CID 91711807
4-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62986010
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
CID 81380068
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid
CID 10890444
5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
CID 91707974
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
CID 101455883
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
1-phenylethyl 4-(propan-2-ylamino)butanoate
CID 61278056

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid (CID 174425583) is 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid is CC(OC(=O)CCCC(=O)O)c1ccccc1F.
What is the InChIKey of 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid?
The InChIKey is UBLMIFIZVOVSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-9(10-5-2-3-6-11(10)14)18-13(17)8-4-7-12(15)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid?
5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 174425583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).