2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid

C13H15FO6 — CID 171896129

IUPAC2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
SMILESCOC(=O)CC(O)C(O)c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C13H15FO6/c1-20-12(18)6-10(15)13(19)8-4-7(5-11(16)17)2-3-9(8)14/h2-4,10,13,15,19H,5-6H2,1H3,(H,16,17)
InChIKeyYWQAQMRZNFOINT-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.41
Rot. Bonds6

About 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid

2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid (PubChem CID 171896129) has the molecular formula C13H15FO6 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
PubChem CID171896129
Molecular FormulaC13H15FO6
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Name2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
SMILESCOC(=O)CC(O)C(O)c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C13H15FO6/c1-20-12(18)6-10(15)13(19)8-4-7(5-11(16)17)2-3-9(8)14/h2-4,10,13,15,19H,5-6H2,1H3,(H,16,17)
InChIKeyYWQAQMRZNFOINT-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

3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
CID 171878567
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid (CID 171896129) is 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid is COC(=O)CC(O)C(O)c1cc(CC(=O)O)ccc1F.
What is the InChIKey of 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid?
The InChIKey is YWQAQMRZNFOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6/c1-20-12(18)6-10(15)13(19)8-4-7(5-11(16)17)2-3-9(8)14/h2-4,10,13,15,19H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid?
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-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-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 171896129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).