2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid

C25H21ClF3NO4 — CID 24950433

IUPAC2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(/C(Cc2ccc(Cl)cc2)=N/OCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H21ClF3NO4/c1-16-12-19(6-11-23(16)33-15-24(31)32)22(13-17-4-9-21(26)10-5-17)30-34-14-18-2-7-20(8-3-18)25(27,28)29/h2-12H,13-15H2,1H3,(H,31,32)/b30-22+
InChIKeyMZYVITRFJMWGNP-JBASAIQMSA-N
MW491.89 g/mol
LogP6.29
Rot. Bonds9

About 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid

2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid (PubChem CID 24950433) has the molecular formula C25H21ClF3NO4 and a molecular weight of 491.89 g/mol. Its IUPAC name is 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
PubChem CID24950433
Molecular FormulaC25H21ClF3NO4
Molecular Weight491.89 g/mol
Exact Mass491.11
IUPAC Name2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(/C(Cc2ccc(Cl)cc2)=N/OCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H21ClF3NO4/c1-16-12-19(6-11-23(16)33-15-24(31)32)22(13-17-4-9-21(26)10-5-17)30-34-14-18-2-7-20(8-3-18)25(27,28)29/h2-12H,13-15H2,1H3,(H,31,32)/b30-22+
InChIKeyMZYVITRFJMWGNP-JBASAIQMSA-N
XLogP6.29
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 56.29
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'}

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Related Compounds

2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 90021226
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 74370473
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819
2-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
CID 88921291
2-[2-methyl-4-[2-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]butanoic acid
CID 173144383
ethyl 2-[4-[(E)-C-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24949129
2-[4-[(E)-C-benzyl-N-(2-carbazol-9-ylethoxy)carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950086
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
CID 57413660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid (CID 24950433) is 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid is Cc1cc(/C(Cc2ccc(Cl)cc2)=N/OCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
The InChIKey is MZYVITRFJMWGNP-JBASAIQMSA-N. The full InChI is InChI=1S/C25H21ClF3NO4/c1-16-12-19(6-11-23(16)33-15-24(31)32)22(13-17-4-9-21(26)10-5-17)30-34-14-18-2-7-20(8-3-18)25(27,28)29/h2-12H,13-15H2,1H3,(H,31,32)/b30-22+.
What are the key properties of 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid?
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid has a molecular weight of 491.89 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 24950433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).