methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate

C12H14F2O5 — CID 171895944

IUPACmethyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(CO)c(F)c1
InChIInChI=1S/C12H14F2O5/c1-19-11(17)4-10(16)12(18)6-2-8(13)7(5-15)9(14)3-6/h2-3,10,12,15-16,18H,4-5H2,1H3
InChIKeyQZWFSVFYOHPIIH-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.41
Rot. Bonds5

About methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate

methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171895944) has the molecular formula C12H14F2O5 and a molecular weight of 276.24 g/mol. Its IUPAC name is methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
PubChem CID171895944
Molecular FormulaC12H14F2O5
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Namemethyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(F)c(CO)c(F)c1
InChIInChI=1S/C12H14F2O5/c1-19-11(17)4-10(16)12(18)6-2-8(13)7(5-15)9(14)3-6/h2-3,10,12,15-16,18H,4-5H2,1H3
InChIKeyQZWFSVFYOHPIIH-UHFFFAOYSA-N
XLogP0.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate (CID 171895944) is methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(F)c(CO)c(F)c1.
What is the InChIKey of methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is QZWFSVFYOHPIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5/c1-19-11(17)4-10(16)12(18)6-2-8(13)7(5-15)9(14)3-6/h2-3,10,12,15-16,18H,4-5H2,1H3.
What are the key properties of methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate?
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 276.24 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).