methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate

C22H24F3NO4 — CID 137333364

IUPACmethyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO4/c1-16(21(27)28-2)26-30-15-19(14-29-13-17-7-4-3-5-8-17)11-18-9-6-10-20(12-18)22(23,24)25/h3-10,12,19H,11,13-15H2,1-2H3/b26-16+
InChIKeyUZKKOOQOOAWAMA-WGOQTCKBSA-N
MW423.43 g/mol
LogP4.65
Rot. Bonds10

About methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate

methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate (PubChem CID 137333364) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate
PubChem CID137333364
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Namemethyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO4/c1-16(21(27)28-2)26-30-15-19(14-29-13-17-7-4-3-5-8-17)11-18-9-6-10-20(12-18)22(23,24)25/h3-10,12,19H,11,13-15H2,1-2H3/b26-16+
InChIKeyUZKKOOQOOAWAMA-WGOQTCKBSA-N
XLogP4.65
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (E)-2-((3-(benzyloxy)-2-(4-fluorobenzyl)propoxy)imino)propanoate
CID 137333351
methyl (E)-2-((3-(benzyloxy)-2-(4-(trifluoromethoxy)benzyl)propoxy)imino)propanoate
CID 137333418
methyl (E)-2-((3-(benzyloxy)-2-(3-chloro-4-fluorobenzyl)propoxy)imino)propanoate
CID 137333427
methyl (E)-2-((3-(benzyloxy)-2-(2-fluorobenzyl)propoxy)imino)propanoate
CID 137333429
(Z)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
CID 12011161
Ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)-N-methoxyethanimine
CID 73176077
Benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
CID 73432743
[4-[(Z)-C-(3,4-difluorophenyl)-N-(2-fluoroethoxy)carbonimidoyl]phenyl]methyl acetate
CID 87451696
benzyl (2Z)-4-(4-fluorophenyl)-2-hydroxyiminobutanoate
CID 88081573
benzyl (2Z)-2-hydroxyimino-4-[3-(trifluoromethyl)phenyl]butanoate
CID 88082049
Benzyl 2-hydroxyimino-4-[3-(trifluoromethyl)phenyl]butanoate
CID 88082050

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate?
The IUPAC name of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate (CID 137333364) is methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate.
What is the SMILES notation for methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate?
The canonical SMILES for methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate is COC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate?
The InChIKey is UZKKOOQOOAWAMA-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-16(21(27)28-2)26-30-15-19(14-29-13-17-7-4-3-5-8-17)11-18-9-6-10-20(12-18)22(23,24)25/h3-10,12,19H,11,13-15H2,1-2H3/b26-16+.
What are the key properties of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate?
methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate has a molecular weight of 423.43 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[3-(trifluoromethyl)phenyl]propoxy]iminopropanoate is sourced from PubChem (CID 137333364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).