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

C11H11FO6 — CID 171864337

IUPAC2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
SMILESCOC(=O)C(O)C(O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H11FO6/c1-18-11(17)9(14)8(13)7-4-5(12)2-3-6(7)10(15)16/h2-4,8-9,13-14H,1H3,(H,15,16)
InChIKeyBJNIDDILPMIXNY-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.09
Rot. Bonds4

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

2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid (PubChem CID 171864337) has the molecular formula C11H11FO6 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
PubChem CID171864337
Molecular FormulaC11H11FO6
Molecular Weight258.20 g/mol
Exact Mass258.05
IUPAC Name2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
SMILESCOC(=O)C(O)C(O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C11H11FO6/c1-18-11(17)9(14)8(13)7-4-5(12)2-3-6(7)10(15)16/h2-4,8-9,13-14H,1H3,(H,15,16)
InChIKeyBJNIDDILPMIXNY-UHFFFAOYSA-N
XLogP0.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171863951
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate
CID 171865464
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride
CID 70615173
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid (CID 171864337) is 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid is COC(=O)C(O)C(O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid?
The InChIKey is BJNIDDILPMIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO6/c1-18-11(17)9(14)8(13)7-4-5(12)2-3-6(7)10(15)16/h2-4,8-9,13-14H,1H3,(H,15,16).
What are the key properties of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid?
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid is sourced from PubChem (CID 171864337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).