methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate

C12H13FO5 — CID 171895507

IUPACmethyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C12H13FO5/c1-18-11(16)5-10(15)12(17)7-2-3-8(6-14)9(13)4-7/h2-4,6,10,12,15,17H,5H2,1H3
InChIKeyVCJQYFMZWGTOKQ-UHFFFAOYSA-N
MW256.23 g/mol
LogP0.60
Rot. Bonds5

About methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate

methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895507) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
PubChem CID171895507
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Namemethyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C12H13FO5/c1-18-11(16)5-10(15)12(17)7-2-3-8(6-14)9(13)4-7/h2-4,6,10,12,15,17H,5H2,1H3
InChIKeyVCJQYFMZWGTOKQ-UHFFFAOYSA-N
XLogP0.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817775
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
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-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate (CID 171895507) is methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(C=O)c(F)c1.
What is the InChIKey of methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is VCJQYFMZWGTOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-18-11(16)5-10(15)12(17)7-2-3-8(6-14)9(13)4-7/h2-4,6,10,12,15,17H,5H2,1H3.
What are the key properties of methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate?
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 256.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).