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

C11H12F2O4 — CID 171895163

IUPACmethyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(F)cc1F
InChIInChI=1S/C11H12F2O4/c1-17-10(15)5-9(14)11(16)7-3-2-6(12)4-8(7)13/h2-4,9,11,14,16H,5H2,1H3
InChIKeyBOUKMHLAJWKSKH-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.92
Rot. Bonds4

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

methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171895163) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
PubChem CID171895163
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Namemethyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(F)cc1F
InChIInChI=1S/C11H12F2O4/c1-17-10(15)5-9(14)11(16)7-3-2-6(12)4-8(7)13/h2-4,9,11,14,16H,5H2,1H3
InChIKeyBOUKMHLAJWKSKH-UHFFFAOYSA-N
XLogP0.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235593
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate (CID 171895163) is methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(F)cc1F.
What is the InChIKey of methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is BOUKMHLAJWKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-17-10(15)5-9(14)11(16)7-3-2-6(12)4-8(7)13/h2-4,9,11,14,16H,5H2,1H3.
What are the key properties of methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate?
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 246.21 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).