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

C12H13FO6 — CID 171895872

IUPAC2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FO6/c1-19-10(15)5-9(14)11(16)7-3-2-6(13)4-8(7)12(17)18/h2-4,9,11,14,16H,5H2,1H3,(H,17,18)
InChIKeySSFSRTLQJYROTC-UHFFFAOYSA-N
MW272.23 g/mol
LogP0.48
Rot. Bonds5

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

2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid (PubChem CID 171895872) has the molecular formula C12H13FO6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
PubChem CID171895872
Molecular FormulaC12H13FO6
Molecular Weight272.23 g/mol
Exact Mass272.07
IUPAC Name2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FO6/c1-19-10(15)5-9(14)11(16)7-3-2-6(13)4-8(7)12(17)18/h2-4,9,11,14,16H,5H2,1H3,(H,17,18)
InChIKeySSFSRTLQJYROTC-UHFFFAOYSA-N
XLogP0.48
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid (CID 171895872) is 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid is COC(=O)CC(O)C(O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid?
The InChIKey is SSFSRTLQJYROTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO6/c1-19-10(15)5-9(14)11(16)7-3-2-6(13)4-8(7)12(17)18/h2-4,9,11,14,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid?
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid has a molecular weight of 272.23 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid is sourced from PubChem (CID 171895872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).