ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

C22H20F3NO3 — CID 1267087

IUPACethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H20F3NO3/c1-2-29-21(28)20-18(14-6-4-3-5-7-14)12-17(13-19(20)27)26-16-10-8-15(9-11-16)22(23,24)25/h3-11,13,18,20,26H,2,12H2,1H3/t18-,20-/m1/s1
InChIKeyNXJYWPJCNNHJSB-UYAOXDASSA-N
MW403.40 g/mol
LogP4.94
Rot. Bonds5

About ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 1267087) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID1267087
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Nameethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H20F3NO3/c1-2-29-21(28)20-18(14-6-4-3-5-7-14)12-17(13-19(20)27)26-16-10-8-15(9-11-16)22(23,24)25/h3-11,13,18,20,26H,2,12H2,1H3/t18-,20-/m1/s1
InChIKeyNXJYWPJCNNHJSB-UYAOXDASSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1266865
ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1267091
ethyl 2-oxo-6-phenyl-4-(2-phenylethenyl)cyclohex-3-ene-1-carboxylate
CID 2842470
ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
CID 15186895
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267085
ethyl (1R,6S)-4-[2-(furan-2-yl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 163018052
ethyl (1S,6S)-4-(3,5-dimethoxyphenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 99798646
ethyl (1R,6R)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7690094
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (CID 1267087) is ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is NXJYWPJCNNHJSB-UYAOXDASSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-2-29-21(28)20-18(14-6-4-3-5-7-14)12-17(13-19(20)27)26-16-10-8-15(9-11-16)22(23,24)25/h3-11,13,18,20,26H,2,12H2,1H3/t18-,20-/m1/s1.
What are the key properties of ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1267087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).