methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate

C12H14F2O5 — CID 171895946

IUPACmethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(OC)c(F)c1F
InChIInChI=1S/C12H14F2O5/c1-18-8-4-3-6(10(13)11(8)14)12(17)7(15)5-9(16)19-2/h3-4,7,12,15,17H,5H2,1-2H3
InChIKeyPHPWEKWYEXPLDI-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.93
Rot. Bonds5

About methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate

methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895946) has the molecular formula C12H14F2O5 and a molecular weight of 276.24 g/mol. Its IUPAC name is methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171895946
Molecular FormulaC12H14F2O5
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Namemethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(OC)c(F)c1F
InChIInChI=1S/C12H14F2O5/c1-18-8-4-3-6(10(13)11(8)14)12(17)7(15)5-9(16)19-2/h3-4,7,12,15,17H,5H2,1-2H3
InChIKeyPHPWEKWYEXPLDI-UHFFFAOYSA-N
XLogP0.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171885197
methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895486
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate (CID 171895946) is methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(OC)c(F)c1F.
What is the InChIKey of methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is PHPWEKWYEXPLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5/c1-18-8-4-3-6(10(13)11(8)14)12(17)7(15)5-9(16)19-2/h3-4,7,12,15,17H,5H2,1-2H3.
What are the key properties of methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate?
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 276.24 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).