[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate

C18H18F3NO6 — CID 27118158

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1occc1C
InChIInChI=1S/C18H18F3NO6/c1-11-5-6-27-16(11)17(24)28-10-15(23)22-13-9-12(18(19,20)21)3-4-14(13)26-8-7-25-2/h3-6,9H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyZGOSFVQFAFBYCJ-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.43
Rot. Bonds8

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate (PubChem CID 27118158) has the molecular formula C18H18F3NO6 and a molecular weight of 401.34 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
PubChem CID27118158
Molecular FormulaC18H18F3NO6
Molecular Weight401.34 g/mol
Exact Mass401.11
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1occc1C
InChIInChI=1S/C18H18F3NO6/c1-11-5-6-27-16(11)17(24)28-10-15(23)22-13-9-12(18(19,20)21)3-4-14(13)26-8-7-25-2/h3-6,9H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyZGOSFVQFAFBYCJ-UHFFFAOYSA-N
XLogP3.43
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645076
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
[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] 3-cyanobenzoate
CID 29338711
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459624
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 2446516
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789582
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
CID 7835097

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate (CID 27118158) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1occc1C.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate?
The InChIKey is ZGOSFVQFAFBYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO6/c1-11-5-6-27-16(11)17(24)28-10-15(23)22-13-9-12(18(19,20)21)3-4-14(13)26-8-7-25-2/h3-6,9H,7-8,10H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate has a molecular weight of 401.34 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate is sourced from PubChem (CID 27118158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).