ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C20H19F3N2O4 — CID 19958927

IUPACethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(c2cccc(C#N)c2)C2=C(CCCC2=O)NC1(O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O4/c1-2-29-18(27)17-15(12-6-3-5-11(9-12)10-24)16-13(7-4-8-14(16)26)25-19(17,28)20(21,22)23/h3,5-6,9,15,17,25,28H,2,4,7-8H2,1H3
InChIKeyVKIFMPBKYKVARB-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.68
Rot. Bonds3

About ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 19958927) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID19958927
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Nameethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(c2cccc(C#N)c2)C2=C(CCCC2=O)NC1(O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O4/c1-2-29-18(27)17-15(12-6-3-5-11(9-12)10-24)16-13(7-4-8-14(16)26)25-19(17,28)20(21,22)23/h3,5-6,9,15,17,25,28H,2,4,7-8H2,1H3
InChIKeyVKIFMPBKYKVARB-UHFFFAOYSA-N
XLogP2.68
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 19958927) is ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is CCOC(=O)C1C(c2cccc(C#N)c2)C2=C(CCCC2=O)NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is VKIFMPBKYKVARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-2-29-18(27)17-15(12-6-3-5-11(9-12)10-24)16-13(7-4-8-14(16)26)25-19(17,28)20(21,22)23/h3,5-6,9,15,17,25,28H,2,4,7-8H2,1H3.
What are the key properties of ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 408.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyanophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 19958927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).