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

C26H24F3NO3 — CID 4750732

IUPAC2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)C2C(=O)CCC=C2N1
InChIInChI=1S/C26H24F3NO3/c1-16-22(25(32)33-15-14-17-6-3-2-4-7-17)23(24-20(30-16)8-5-9-21(24)31)18-10-12-19(13-11-18)26(27,28)29/h2-4,6-8,10-13,23-24,30H,5,9,14-15H2,1H3
InChIKeyHEDZTKGTKJLWPM-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.32
Rot. Bonds5

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

2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4750732) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4750732
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)C2C(=O)CCC=C2N1
InChIInChI=1S/C26H24F3NO3/c1-16-22(25(32)33-15-14-17-6-3-2-4-7-17)23(24-20(30-16)8-5-9-21(24)31)18-10-12-19(13-11-18)26(27,28)29/h2-4,6-8,10-13,23-24,30H,5,9,14-15H2,1H3
InChIKeyHEDZTKGTKJLWPM-UHFFFAOYSA-N
XLogP5.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623
2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4232915
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
CID 2344132
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4083485
benzyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160945
2-phenylethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7028692
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4750732) is 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)C2C(=O)CCC=C2N1.
What is the InChIKey of 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HEDZTKGTKJLWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3/c1-16-22(25(32)33-15-14-17-6-3-2-4-7-17)23(24-20(30-16)8-5-9-21(24)31)18-10-12-19(13-11-18)26(27,28)29/h2-4,6-8,10-13,23-24,30H,5,9,14-15H2,1H3.
What are the key properties of 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 455.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4750732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).