methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate

C12H13F3O5 — CID 171865335

IUPACmethyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O5/c1-19-6-3-4-7(8(5-6)12(13,14)15)9(16)10(17)11(18)20-2/h3-5,9-10,16-17H,1-2H3
InChIKeyJNZJYEUFKPECSE-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.28
Rot. Bonds4

About methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate

methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 171865335) has the molecular formula C12H13F3O5 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
PubChem CID171865335
Molecular FormulaC12H13F3O5
Molecular Weight294.23 g/mol
Exact Mass294.07
IUPAC Namemethyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(O)C(O)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O5/c1-19-6-3-4-7(8(5-6)12(13,14)15)9(16)10(17)11(18)20-2/h3-5,9-10,16-17H,1-2H3
InChIKeyJNZJYEUFKPECSE-UHFFFAOYSA-N
XLogP1.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865195
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 20755055
methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
CID 66173707
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
(2R,3R)-3-amino-1,1,1-trifluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263503
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate (CID 171865335) is methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate is COC(=O)C(O)C(O)c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JNZJYEUFKPECSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5/c1-19-6-3-4-7(8(5-6)12(13,14)15)9(16)10(17)11(18)20-2/h3-5,9-10,16-17H,1-2H3.
What are the key properties of methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 294.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171865335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).