methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate

C11H10F4O4 — CID 171895845

IUPACmethyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H10F4O4/c1-19-7(17)3-6(16)11(18)8-9(14)4(12)2-5(13)10(8)15/h2,6,11,16,18H,3H2,1H3
InChIKeyOEXJSKFTUICSJW-UHFFFAOYSA-N
MW282.19 g/mol
LogP1.20
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate

methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate (PubChem CID 171895845) has the molecular formula C11H10F4O4 and a molecular weight of 282.19 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
PubChem CID171895845
Molecular FormulaC11H10F4O4
Molecular Weight282.19 g/mol
Exact Mass282.05
IUPAC Namemethyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H10F4O4/c1-19-7(17)3-6(16)11(18)8-9(14)4(12)2-5(13)10(8)15/h2,6,11,16,18H,3H2,1H3
InChIKeyOEXJSKFTUICSJW-UHFFFAOYSA-N
XLogP1.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
methyl 4-(2,4-dibromo-6-fluorophenyl)-3,4-dihydroxybutanoate
CID 171896706
methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895486
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 145399399
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
methyl (3S)-3-amino-3-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate (CID 171895845) is methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate is COC(=O)CC(O)C(O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate?
The InChIKey is OEXJSKFTUICSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O4/c1-19-7(17)3-6(16)11(18)8-9(14)4(12)2-5(13)10(8)15/h2,6,11,16,18H,3H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate?
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate has a molecular weight of 282.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate is sourced from PubChem (CID 171895845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).