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

C12H13FO6 — CID 171895857

IUPAC3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
SMILESCOC(=O)CC(O)C(O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FO6/c1-19-10(15)5-9(14)11(16)7-4-6(12(17)18)2-3-8(7)13/h2-4,9,11,14,16H,5H2,1H3,(H,17,18)
InChIKeySKOPKYBWLBGNOI-UHFFFAOYSA-N
MW272.23 g/mol
LogP0.48
Rot. Bonds5

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

3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid (PubChem CID 171895857) has the molecular formula C12H13FO6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
PubChem CID171895857
Molecular FormulaC12H13FO6
Molecular Weight272.23 g/mol
Exact Mass272.07
IUPAC Name3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
SMILESCOC(=O)CC(O)C(O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H13FO6/c1-19-10(15)5-9(14)11(16)7-4-6(12(17)18)2-3-8(7)13/h2-4,9,11,14,16H,5H2,1H3,(H,17,18)
InChIKeySKOPKYBWLBGNOI-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

2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid (CID 171895857) is 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid is COC(=O)CC(O)C(O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid?
The InChIKey is SKOPKYBWLBGNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO6/c1-19-10(15)5-9(14)11(16)7-4-6(12(17)18)2-3-8(7)13/h2-4,9,11,14,16H,5H2,1H3,(H,17,18).
What are the key properties of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid?
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-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 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid is sourced from PubChem (CID 171895857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).