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

C13H14F2O6 — CID 171897959

IUPAC4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C13H14F2O6/c1-2-21-11(17)5-10(16)12(18)6-3-9(15)7(13(19)20)4-8(6)14/h3-4,10,12,16,18H,2,5H2,1H3,(H,19,20)
InChIKeyHKZVIRJLZXRREZ-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.01
Rot. Bonds6

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

4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid (PubChem CID 171897959) has the molecular formula C13H14F2O6 and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
PubChem CID171897959
Molecular FormulaC13H14F2O6
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Name4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
SMILESCCOC(=O)CC(O)C(O)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C13H14F2O6/c1-2-21-11(17)5-10(16)12(18)6-3-9(15)7(13(19)20)4-8(6)14/h3-4,10,12,16,18H,2,5H2,1H3,(H,19,20)
InChIKeyHKZVIRJLZXRREZ-UHFFFAOYSA-N
XLogP1.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid (CID 171897959) is 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid is CCOC(=O)CC(O)C(O)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid?
The InChIKey is HKZVIRJLZXRREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O6/c1-2-21-11(17)5-10(16)12(18)6-3-9(15)7(13(19)20)4-8(6)14/h3-4,10,12,16,18H,2,5H2,1H3,(H,19,20).
What are the key properties of 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid?
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid has a molecular weight of 304.25 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 171897959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).