[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate

C21H22F3NO5 — CID 2645076

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cccc(C)c1C
InChIInChI=1S/C21H22F3NO5/c1-13-5-4-6-16(14(13)2)20(27)30-12-19(26)25-17-11-15(21(22,23)24)7-8-18(17)29-10-9-28-3/h4-8,11H,9-10,12H2,1-3H3,(H,25,26)
InChIKeyVDGVTSNTJWAPBQ-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.14
Rot. Bonds8

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 2645076) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID2645076
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cccc(C)c1C
InChIInChI=1S/C21H22F3NO5/c1-13-5-4-6-16(14(13)2)20(27)30-12-19(26)25-17-11-15(21(22,23)24)7-8-18(17)29-10-9-28-3/h4-8,11H,9-10,12H2,1-3H3,(H,25,26)
InChIKeyVDGVTSNTJWAPBQ-UHFFFAOYSA-N
XLogP4.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639734
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459624
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
CID 7835097
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789582
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483
2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 52847984

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate (CID 2645076) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cccc(C)c1C.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is VDGVTSNTJWAPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-13-5-4-6-16(14(13)2)20(27)30-12-19(26)25-17-11-15(21(22,23)24)7-8-18(17)29-10-9-28-3/h4-8,11H,9-10,12H2,1-3H3,(H,25,26).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 425.40 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 2645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).