methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

C13H13F3O6 — CID 171896532

IUPACmethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(C=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F3O6/c1-21-11(19)5-10(18)12(20)8-2-7(6-17)3-9(4-8)22-13(14,15)16/h2-4,6,10,12,18,20H,5H2,1H3
InChIKeyIUBSGKCOGVHIGE-UHFFFAOYSA-N
MW322.24 g/mol
LogP1.36
Rot. Bonds6

About methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171896532) has the molecular formula C13H13F3O6 and a molecular weight of 322.24 g/mol. Its IUPAC name is methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
PubChem CID171896532
Molecular FormulaC13H13F3O6
Molecular Weight322.24 g/mol
Exact Mass322.07
IUPAC Namemethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(C=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F3O6/c1-21-11(19)5-10(18)12(20)8-2-7(6-17)3-9(4-8)22-13(14,15)16/h2-4,6,10,12,18,20H,5H2,1H3
InChIKeyIUBSGKCOGVHIGE-UHFFFAOYSA-N
XLogP1.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
CID 171894742
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472
methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896468
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (CID 171896532) is methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(C=O)cc(OC(F)(F)F)c1.
What is the InChIKey of methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is IUBSGKCOGVHIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O6/c1-21-11(19)5-10(18)12(20)8-2-7(6-17)3-9(4-8)22-13(14,15)16/h2-4,6,10,12,18,20H,5H2,1H3.
What are the key properties of methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 322.24 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).