methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate

C21H22F3NO3 — CID 101090388

IUPACmethyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-11-15(19(27)28-4)16(12-5-7-13(8-6-12)21(22,23)24)17-14(25-11)9-10-20(2,3)18(17)26/h5-8,16,25H,9-10H2,1-4H3
InChIKeyUQZJUILLNMQAEA-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.48
Rot. Bonds2

About methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate

methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 101090388) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID101090388
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Namemethyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-11-15(19(27)28-4)16(12-5-7-13(8-6-12)21(22,23)24)17-14(25-11)9-10-20(2,3)18(17)26/h5-8,16,25H,9-10H2,1-4H3
InChIKeyUQZJUILLNMQAEA-UHFFFAOYSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846111
3-acetyl-4-(4-bromophenyl)-2,6,6-trimethyl-1,4,7,8-tetrahydroquinolin-5-one
CID 10834122
cyclopentyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2869602
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
benzyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 563878
2,2,7,7-tetramethyl-9-[3-(trifluoromethyl)phenyl]-3,4,5,6,9,10-hexahydroacridine-1,8-dione
CID 10319812
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124723780
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666527
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829357
ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846279

Frequently Asked Questions

What is the IUPAC name of methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 101090388) is methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is UQZJUILLNMQAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-11-15(19(27)28-4)16(12-5-7-13(8-6-12)21(22,23)24)17-14(25-11)9-10-20(2,3)18(17)26/h5-8,16,25H,9-10H2,1-4H3.
What are the key properties of methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate?
methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 101090388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).