ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate

C24H28F3NO5 — CID 90703003

IUPACethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate
SMILESCCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO5/c1-4-30-22(23(29)31-5-2)15-17-8-7-9-20(14-17)32-16-21(28-33-6-3)18-10-12-19(13-11-18)24(25,26)27/h7-14,16,22,28H,4-6,15H2,1-3H3
InChIKeyXSXYHINCCKMOBD-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.13
Rot. Bonds12

About ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate (PubChem CID 90703003) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate
PubChem CID90703003
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Nameethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate
SMILESCCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO5/c1-4-30-22(23(29)31-5-2)15-17-8-7-9-20(14-17)32-16-21(28-33-6-3)18-10-12-19(13-11-18)24(25,26)27/h7-14,16,22,28H,4-6,15H2,1-3H3
InChIKeyXSXYHINCCKMOBD-UHFFFAOYSA-N
XLogP5.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-Fluoro-3-[2-[[4-methyl-1-(4-phenylphenyl)pent-1-enyl]amino]oxyethoxy]phenyl]acetic acid
CID 90711431
2-[2-Fluoro-5-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]acetic acid
CID 90746897
2-[2-Methoxy-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
CID 90758797
2-[2-Fluoro-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
CID 90853624
2-Ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoic acid
CID 90899023
Ethyl 2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-fluorophenyl)phenyl]ethenylamino]oxyethoxy]phenyl]propanoate
CID 90904704
2-[4-[1-[2-[4-(Trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]acetic acid
CID 91012551
2-[2-Methyl-3-[2-[1-[4-(trifluoromethyl)phenyl]prop-1-enylamino]oxyethoxy]phenyl]acetic acid
CID 91167411
2-[3-[2-(Propoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]acetic acid
CID 91234745
Ethyl 2-ethoxy-3-[4-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate
CID 91296409
2-[4-[1-[2-[4-(Trifluoromethyl)phenyl]ethoxyamino]prop-1-enyl]phenoxy]butanoic acid
CID 91320279
2-[2-Fluoro-3-[2-[[3-methyl-1-(4-phenylphenyl)but-1-enyl]amino]oxyethoxy]phenyl]acetic acid
CID 91386915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate (CID 90703003) is ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate is CCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate?
The InChIKey is XSXYHINCCKMOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5/c1-4-30-22(23(29)31-5-2)15-17-8-7-9-20(14-17)32-16-21(28-33-6-3)18-10-12-19(13-11-18)24(25,26)27/h7-14,16,22,28H,4-6,15H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate has a molecular weight of 467.48 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-[4-(trifluoromethyl)phenyl]ethenoxy]phenyl]propanoate is sourced from PubChem (CID 90703003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).