methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate

C13H14F2O5 — CID 171896186

IUPACmethyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(C(C)=O)c(F)cc1F
InChIInChI=1S/C13H14F2O5/c1-6(16)7-3-8(10(15)4-9(7)14)13(19)11(17)5-12(18)20-2/h3-4,11,13,17,19H,5H2,1-2H3
InChIKeyWFSNZVZPOCNNKZ-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate

methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171896186) has the molecular formula C13H14F2O5 and a molecular weight of 288.25 g/mol. Its IUPAC name is methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171896186
Molecular FormulaC13H14F2O5
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namemethyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(C(C)=O)c(F)cc1F
InChIInChI=1S/C13H14F2O5/c1-6(16)7-3-8(10(15)4-9(7)14)13(19)11(17)5-12(18)20-2/h3-4,11,13,17,19H,5H2,1-2H3
InChIKeyWFSNZVZPOCNNKZ-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
3-(5-acetyl-2,4-difluorophenyl)-2,3-dihydroxypropanamide
CID 171868759
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate (CID 171896186) is methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(C(C)=O)c(F)cc1F.
What is the InChIKey of methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is WFSNZVZPOCNNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5/c1-6(16)7-3-8(10(15)4-9(7)14)13(19)11(17)5-12(18)20-2/h3-4,11,13,17,19H,5H2,1-2H3.
What are the key properties of methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate?
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 288.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).