ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate

C23H26F3NO3 — CID 123470868

IUPACethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/C(CC(O)(c2cc(C)cc(C)c2)C(F)(F)F)=N\C)cc1C
InChIInChI=1S/C23H26F3NO3/c1-6-30-21(28)19-8-7-17(12-16(19)4)20(27-5)13-22(29,23(24,25)26)18-10-14(2)9-15(3)11-18/h7-12,29H,6,13H2,1-5H3/b27-20-
InChIKeyWMCROKQBNYMYKN-OOAXWGSJSA-N
MW421.46 g/mol
LogP5.05
Rot. Bonds6

About ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate

ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate (PubChem CID 123470868) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate
PubChem CID123470868
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Nameethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/C(CC(O)(c2cc(C)cc(C)c2)C(F)(F)F)=N\C)cc1C
InChIInChI=1S/C23H26F3NO3/c1-6-30-21(28)19-8-7-17(12-16(19)4)20(27-5)13-22(29,23(24,25)26)18-10-14(2)9-15(3)11-18/h7-12,29H,6,13H2,1-5H3/b27-20-
InChIKeyWMCROKQBNYMYKN-OOAXWGSJSA-N
XLogP5.05
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate (CID 123470868) is ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate is CCOC(=O)c1ccc(/C(CC(O)(c2cc(C)cc(C)c2)C(F)(F)F)=N\C)cc1C.
What is the InChIKey of ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate?
The InChIKey is WMCROKQBNYMYKN-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-6-30-21(28)19-8-7-17(12-16(19)4)20(27-5)13-22(29,23(24,25)26)18-10-14(2)9-15(3)11-18/h7-12,29H,6,13H2,1-5H3/b27-20-.
What are the key properties of ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate?
ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate has a molecular weight of 421.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylcarbonimidoyl]-2-methylbenzoate is sourced from PubChem (CID 123470868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).