benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate

C17H15F3O4 — CID 175330261

IUPACbenzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate
SMILESO=C(CCc1c(O)cccc1OC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H15F3O4/c18-17(19,20)24-15-8-4-7-14(21)13(15)9-10-16(22)23-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2
InChIKeyVHCMDNAUYGPYDI-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.97
Rot. Bonds6

About benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate

benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate (PubChem CID 175330261) has the molecular formula C17H15F3O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate
PubChem CID175330261
Molecular FormulaC17H15F3O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Namebenzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate
SMILESO=C(CCc1c(O)cccc1OC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C17H15F3O4/c18-17(19,20)24-15-8-4-7-14(21)13(15)9-10-16(22)23-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2
InChIKeyVHCMDNAUYGPYDI-UHFFFAOYSA-N
XLogP3.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate
CID 162536691
benzyl 4-phenylbutanoate
CID 11961623
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
dibenzyl 4-oxoheptanedioate
CID 14639376
1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134617061
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate (CID 175330261) is benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate is O=C(CCc1c(O)cccc1OC(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is VHCMDNAUYGPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4/c18-17(19,20)24-15-8-4-7-14(21)13(15)9-10-16(22)23-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2.
What are the key properties of benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate?
benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 340.30 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 175330261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).