ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate

C17H18F3NO4 — CID 15186895

IUPACethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(OC(F)(F)F)cc2)CC1C
InChIInChI=1S/C17H18F3NO4/c1-3-24-16(23)15-10(2)8-12(9-14(15)22)21-11-4-6-13(7-5-11)25-17(18,19)20/h4-7,9-10,15,21H,3,8H2,1-2H3
InChIKeyVSXVOOVIITXPMG-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.67
Rot. Bonds5

About ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate

ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 15186895) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID15186895
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Nameethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(OC(F)(F)F)cc2)CC1C
InChIInChI=1S/C17H18F3NO4/c1-3-24-16(23)15-10(2)8-12(9-14(15)22)21-11-4-6-13(7-5-11)25-17(18,19)20/h4-7,9-10,15,21H,3,8H2,1-2H3
InChIKeyVSXVOOVIITXPMG-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10040534
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl 2-[[5,5-dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-ylidene]amino]acetate
CID 166462730
ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1266865
ethyl (2S,6R)-2,6-diphenyl-4-[4-(trifluoromethoxy)anilino]-1-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584904
ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate
CID 121484668
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267085

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate (CID 15186895) is ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(OC(F)(F)F)cc2)CC1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is VSXVOOVIITXPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-3-24-16(23)15-10(2)8-12(9-14(15)22)21-11-4-6-13(7-5-11)25-17(18,19)20/h4-7,9-10,15,21H,3,8H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate?
ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15186895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).