5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid

C13H15FO6 — CID 171897642

IUPAC5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H15FO6/c1-2-20-11(16)6-10(15)12(17)7-3-4-9(14)8(5-7)13(18)19/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeyAEKADNOLDQGISR-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.87
Rot. Bonds6

About 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid (PubChem CID 171897642) has the molecular formula C13H15FO6 and a molecular weight of 286.26 g/mol. Its IUPAC name is 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
PubChem CID171897642
Molecular FormulaC13H15FO6
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Name5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H15FO6/c1-2-20-11(16)6-10(15)12(17)7-3-4-9(14)8(5-7)13(18)19/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeyAEKADNOLDQGISR-UHFFFAOYSA-N
XLogP0.87
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid (CID 171897642) is 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid is CCOC(=O)CC(O)C(O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
The InChIKey is AEKADNOLDQGISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6/c1-2-20-11(16)6-10(15)12(17)7-3-4-9(14)8(5-7)13(18)19/h3-5,10,12,15,17H,2,6H2,1H3,(H,18,19).
What are the key properties of 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid?
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid has a molecular weight of 286.26 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid is sourced from PubChem (CID 171897642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).