2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid

C13H15FO6 — CID 171897648

IUPAC2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1c(F)cccc1C(=O)O
InChIInChI=1S/C13H15FO6/c1-2-20-10(16)6-9(15)12(17)11-7(13(18)19)4-3-5-8(11)14/h3-5,9,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeyRPTUJBJJAQOUKI-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.87
Rot. Bonds6

About 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid

2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid (PubChem CID 171897648) has the molecular formula C13H15FO6 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
PubChem CID171897648
Molecular FormulaC13H15FO6
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Name2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1c(F)cccc1C(=O)O
InChIInChI=1S/C13H15FO6/c1-2-20-10(16)6-9(15)12(17)11-7(13(18)19)4-3-5-8(11)14/h3-5,9,12,15,17H,2,6H2,1H3,(H,18,19)
InChIKeyRPTUJBJJAQOUKI-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

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
CID 171897810
ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895486
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid?
The IUPAC name of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid (CID 171897648) is 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid is CCOC(=O)CC(O)C(O)c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid?
The InChIKey is RPTUJBJJAQOUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6/c1-2-20-10(16)6-9(15)12(17)11-7(13(18)19)4-3-5-8(11)14/h3-5,9,12,15,17H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid?
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-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 2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid is sourced from PubChem (CID 171897648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).