2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid

C13H15FO6 — CID 171866644

IUPAC2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
SMILESCCOC(=O)C(O)C(O)c1cc(F)ccc1CC(=O)O
InChIInChI=1S/C13H15FO6/c1-2-20-13(19)12(18)11(17)9-6-8(14)4-3-7(9)5-10(15)16/h3-4,6,11-12,17-18H,2,5H2,1H3,(H,15,16)
InChIKeyKAZWDASJERVJBU-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.41
Rot. Bonds6

About 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid

2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid (PubChem CID 171866644) has the molecular formula C13H15FO6 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
PubChem CID171866644
Molecular FormulaC13H15FO6
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Name2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
SMILESCCOC(=O)C(O)C(O)c1cc(F)ccc1CC(=O)O
InChIInChI=1S/C13H15FO6/c1-2-20-13(19)12(18)11(17)9-6-8(14)4-3-7(9)5-10(15)16/h3-4,6,11-12,17-18H,2,5H2,1H3,(H,15,16)
InChIKeyKAZWDASJERVJBU-UHFFFAOYSA-N
XLogP0.41
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 ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866682
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866176
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
CID 171866985
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036
2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
CID 170822479
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
3-(2-ethoxy-5-fluorophenyl)-2,3-dihydroxypropanamide
CID 171868483
4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid (CID 171866644) is 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid is CCOC(=O)C(O)C(O)c1cc(F)ccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid?
The InChIKey is KAZWDASJERVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6/c1-2-20-13(19)12(18)11(17)9-6-8(14)4-3-7(9)5-10(15)16/h3-4,6,11-12,17-18H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid?
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid has a molecular weight of 286.26 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 171866644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).