[3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate

C22H22F3NO3 — CID 46205618

IUPAC[3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate
SMILESCC(=O)ON1C(=O)C(C(C)(C)C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C22H22F3NO3/c1-13(27)29-26-19-10-7-15(14-5-8-17(9-6-14)22(23,24)25)11-16(19)12-18(20(26)28)21(2,3)4/h5-11,18H,12H2,1-4H3
InChIKeyVUXRPPKPKXTZIT-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.40
Rot. Bonds2

About [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate

[3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate (PubChem CID 46205618) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate.

Molecular Properties

Compound Name[3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate
PubChem CID46205618
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name[3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate
SMILESCC(=O)ON1C(=O)C(C(C)(C)C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C22H22F3NO3/c1-13(27)29-26-19-10-7-15(14-5-8-17(9-6-14)22(23,24)25)11-16(19)12-18(20(26)28)21(2,3)4/h5-11,18H,12H2,1-4H3
InChIKeyVUXRPPKPKXTZIT-UHFFFAOYSA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 136881006
CID 136881006
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
(3S)-3-amino-1-hydroxy-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-2-one
CID 59627076
(3S)-3-amino-1-hydroxy-6-(trifluoromethyl)-3,4-dihydroquinolin-2-one
CID 53253721
1-acetyl-5-(trifluoromethyl)-3H-indol-2-one
CID 58031721
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile
CID 46202390
1-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]ethanone
CID 175647118
[2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175568841
S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate
CID 12001119
2-[5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2-benzazepin-2-yl]ethyl acetate
CID 162731182

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate?
The IUPAC name of [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate (CID 46205618) is [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate.
What is the SMILES notation for [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate?
The canonical SMILES for [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate is CC(=O)ON1C(=O)C(C(C)(C)C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate?
The InChIKey is VUXRPPKPKXTZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-13(27)29-26-19-10-7-15(14-5-8-17(9-6-14)22(23,24)25)11-16(19)12-18(20(26)28)21(2,3)4/h5-11,18H,12H2,1-4H3.
What are the key properties of [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate?
[3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate has a molecular weight of 405.42 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl] acetate is sourced from PubChem (CID 46205618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).