(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid

C21H22F3NO4 — CID 25115332

IUPAC(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-28-19(20(26)27)12-16-5-4-6-17(11-16)14(2)25-29-13-15-7-9-18(10-8-15)21(22,23)24/h4-11,19H,3,12-13H2,1-2H3,(H,26,27)/b25-14+/t19-/m1/s1
InChIKeyONGCOQNJTQPHEJ-RUDKWAFVSA-N
MW409.40 g/mol
LogP4.68
Rot. Bonds9

About (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid

(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid (PubChem CID 25115332) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
PubChem CID25115332
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
SMILESCCO[C@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-28-19(20(26)27)12-16-5-4-6-17(11-16)14(2)25-29-13-15-7-9-18(10-8-15)21(22,23)24/h4-11,19H,3,12-13H2,1-2H3,(H,26,27)/b25-14+/t19-/m1/s1
InChIKeyONGCOQNJTQPHEJ-RUDKWAFVSA-N
XLogP4.68
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid 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-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788
(E)-1-(3-ethylphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 22968889
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate
CID 2821573
(E)-1-[3-(1,3-dihydroisoindol-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 7084744
3-[3-[(E)-N-[(2-fluoro-4-methylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 142193325
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
CID 173144383
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87727879

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid (CID 25115332) is (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid is CCO[C@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
The InChIKey is ONGCOQNJTQPHEJ-RUDKWAFVSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-28-19(20(26)27)12-16-5-4-6-17(11-16)14(2)25-29-13-15-7-9-18(10-8-15)21(22,23)24/h4-11,19H,3,12-13H2,1-2H3,(H,26,27)/b25-14+/t19-/m1/s1.
What are the key properties of (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid?
(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 409.40 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 25115332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).