methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate

C13H15FO6 — CID 171866654

IUPACmethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
SMILESCCOC(=O)C(O)C(O)c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C13H15FO6/c1-3-20-13(18)11(16)10(15)7-4-8(12(17)19-2)6-9(14)5-7/h4-6,10-11,15-16H,3H2,1-2H3
InChIKeyPAXGLTDIPFMCEN-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.57
Rot. Bonds5

About methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate

methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate (PubChem CID 171866654) has the molecular formula C13H15FO6 and a molecular weight of 286.26 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
PubChem CID171866654
Molecular FormulaC13H15FO6
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Namemethyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
SMILESCCOC(=O)C(O)C(O)c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C13H15FO6/c1-3-20-13(18)11(16)10(15)7-4-8(12(17)19-2)6-9(14)5-7/h4-6,10-11,15-16H,3H2,1-2H3
InChIKeyPAXGLTDIPFMCEN-UHFFFAOYSA-N
XLogP0.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 3,5-difluorobenzoate
CID 2775360
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441
ethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866057
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
methyl 2-amino-5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171866731

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate (CID 171866654) is methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate is CCOC(=O)C(O)C(O)c1cc(F)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate?
The InChIKey is PAXGLTDIPFMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6/c1-3-20-13(18)11(16)10(15)7-4-8(12(17)19-2)6-9(14)5-7/h4-6,10-11,15-16H,3H2,1-2H3.
What are the key properties of methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate?
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate has a molecular weight of 286.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate is sourced from PubChem (CID 171866654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).