methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate

C20H20F3NO5 — CID 118238913

IUPACmethyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate
SMILESCOC(=O)C(O)COc1ccc(CC=NOCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3NO5/c1-27-19(26)18(25)13-28-17-8-4-14(5-9-17)10-11-24-29-12-15-2-6-16(7-3-15)20(21,22)23/h2-9,11,18,25H,10,12-13H2,1H3
InChIKeyBIEQTSUIFARWMZ-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.36
Rot. Bonds9

About methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate

methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate (PubChem CID 118238913) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate
PubChem CID118238913
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate
SMILESCOC(=O)C(O)COc1ccc(CC=NOCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3NO5/c1-27-19(26)18(25)13-28-17-8-4-14(5-9-17)10-11-24-29-12-15-2-6-16(7-3-15)20(21,22)23/h2-9,11,18,25H,10,12-13H2,1H3
InChIKeyBIEQTSUIFARWMZ-UHFFFAOYSA-N
XLogP3.36
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5,5-dimethyl-3-[[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]methyl]furan-2-one
CID 118239005
N-(3,4-dihydro-2H-pyran-4-ylmethyl)-2-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]acetamide
CID 90021059
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
N-cyclopropyl-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]acetamide
CID 90021284
methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
1-thiophen-2-yl-2-[4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenoxy]ethanone
CID 86293746
4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenol
CID 135580355
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone
CID 90021177
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate (CID 118238913) is methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate is COC(=O)C(O)COc1ccc(CC=NOCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate?
The InChIKey is BIEQTSUIFARWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-27-19(26)18(25)13-28-17-8-4-14(5-9-17)10-11-24-29-12-15-2-6-16(7-3-15)20(21,22)23/h2-9,11,18,25H,10,12-13H2,1H3.
What are the key properties of methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate?
methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate has a molecular weight of 411.38 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[4-[2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]propanoate is sourced from PubChem (CID 118238913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).