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

C22H20F3NO3 — CID 3439815

IUPACethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1c1ccccc1
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
InChIKeyNXJYWPJCNNHJSB-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.94
Rot. Bonds5

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

ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (PubChem CID 3439815) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
PubChem CID3439815
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Nameethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1c1ccccc1
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
InChIKeyNXJYWPJCNNHJSB-UHFFFAOYSA-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 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-cyclohexyl-3-[(4-methylphenyl)amino]-3-oxopropanoate
CID 2884924
3-Cyclohexyl 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3235935
ethyl 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 6263418
Ethyl 4-[(2-fluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4002999
6-Methyl 3-propyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 647121
Methyl 4-[(2,4-difluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4015890
Methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 3072372
3-Sec-butyl 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3245170
6-Methyl 3-propyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3245760
Ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186890
Methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 15649927
Methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 15649933

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate (CID 3439815) is ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)CC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
The InChIKey is NXJYWPJCNNHJSB-UHFFFAOYSA-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.
What are the key properties of ethyl 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate?
ethyl 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 2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3439815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).