propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C21H22F3NO3 — CID 3105983

IUPACpropyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO3/c1-3-11-28-20(27)17-12(2)25-15-9-6-10-16(26)19(15)18(17)13-7-4-5-8-14(13)21(22,23)24/h4-5,7-8,18,25H,3,6,9-11H2,1-2H3
InChIKeyQFJGNRKPVXFJLV-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.63
Rot. Bonds4

About propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3105983) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3105983
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Namepropyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO3/c1-3-11-28-20(27)17-12(2)25-15-9-6-10-16(26)19(15)18(17)13-7-4-5-8-14(13)21(22,23)24/h4-5,7-8,18,25H,3,6,9-11H2,1-2H3
InChIKeyQFJGNRKPVXFJLV-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106002
propyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989534
hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 143690370
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989460
butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848281
2-ethoxyethyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847969
pentyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106003
propan-2-yl 2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847643
2-ethylsulfanylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863287
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3105983) is propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QFJGNRKPVXFJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-3-11-28-20(27)17-12(2)25-15-9-6-10-16(26)19(15)18(17)13-7-4-5-8-14(13)21(22,23)24/h4-5,7-8,18,25H,3,6,9-11H2,1-2H3.
What are the key properties of propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3105983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).