2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid

C11H11FO4 — CID 169448838

IUPAC2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
SMILESCCOC(=O)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H11FO4/c1-2-16-10(13)5-7-3-4-8(12)6-9(7)11(14)15/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyRXRKECQTGTVQDD-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.63
Rot. Bonds4

About 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid

2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid (PubChem CID 169448838) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
PubChem CID169448838
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
SMILESCCOC(=O)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H11FO4/c1-2-16-10(13)5-7-3-4-8(12)6-9(7)11(14)15/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyRXRKECQTGTVQDD-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
CID 21269162
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
CID 61456671
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-(4-aminobutyl)-5-fluorobenzoic acid
CID 117301287
2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53227867
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494
ethyl 2-(2,3-diamino-4-fluorophenyl)acetate
CID 171024930

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid (CID 169448838) is 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid is CCOC(=O)Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid?
The InChIKey is RXRKECQTGTVQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-2-16-10(13)5-7-3-4-8(12)6-9(7)11(14)15/h3-4,6H,2,5H2,1H3,(H,14,15).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid?
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid has a molecular weight of 226.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid is sourced from PubChem (CID 169448838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).