methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate

C10H7F5O4 — CID 72796767

IUPACmethyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O4/c1-19-10(18)9(17)8(16)2-3(11)5(13)7(15)6(14)4(2)12/h8-9,16-17H,1H3
InChIKeyXDWFDHPKCAPLIU-UHFFFAOYSA-N
MW286.15 g/mol
LogP0.95
Rot. Bonds3

About methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate

methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate (PubChem CID 72796767) has the molecular formula C10H7F5O4 and a molecular weight of 286.15 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
PubChem CID72796767
Molecular FormulaC10H7F5O4
Molecular Weight286.15 g/mol
Exact Mass286.03
IUPAC Namemethyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
SMILESCOC(=O)C(O)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O4/c1-19-10(18)9(17)8(16)2-3(11)5(13)7(15)6(14)4(2)12/h8-9,16-17H,1H3
InChIKeyXDWFDHPKCAPLIU-UHFFFAOYSA-N
XLogP0.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
CID 171863882
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171864012
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
CID 171865158
methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171865169
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate (CID 72796767) is methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate is COC(=O)C(O)C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
The InChIKey is XDWFDHPKCAPLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O4/c1-19-10(18)9(17)8(16)2-3(11)5(13)7(15)6(14)4(2)12/h8-9,16-17H,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate?
methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate has a molecular weight of 286.15 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate is sourced from PubChem (CID 72796767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).