6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid

C19H24F3NO4 — CID 141123917

IUPAC6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
SMILESCCC1CCc2cc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)O
InChIInChI=1S/C19H24F3NO4/c1-2-15-9-7-13-12-14(19(20,21)22)8-10-16(13)23(15)18(26)27-11-5-3-4-6-17(24)25/h8,10,12,15H,2-7,9,11H2,1H3,(H,24,25)
InChIKeyTZLQBPDGAFBQOK-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.02
Rot. Bonds7

About 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid

6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid (PubChem CID 141123917) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
PubChem CID141123917
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
SMILESCCC1CCc2cc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)O
InChIInChI=1S/C19H24F3NO4/c1-2-15-9-7-13-12-14(19(20,21)22)8-10-16(13)23(15)18(26)27-11-5-3-4-6-17(24)25/h8,10,12,15H,2-7,9,11H2,1H3,(H,24,25)
InChIKeyTZLQBPDGAFBQOK-UHFFFAOYSA-N
XLogP5.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 159934935
(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 141123933
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxybutanoic acid
CID 11650612
5-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
CID 11513334
6-[(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid
CID 86611993
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872
propan-2-yl 2-amino-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173752
5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxypentanoic acid
CID 11643305
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818
5-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-yl-2-pyridinyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxypentanoic acid
CID 11679308
3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 117200717
5-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid
CID 11714715

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid?
The IUPAC name of 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid (CID 141123917) is 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid?
The canonical SMILES for 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid is CCC1CCc2cc(C(F)(F)F)ccc2N1C(=O)OCCCCCC(=O)O.
What is the InChIKey of 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid?
The InChIKey is TZLQBPDGAFBQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-2-15-9-7-13-12-14(19(20,21)22)8-10-16(13)23(15)18(26)27-11-5-3-4-6-17(24)25/h8,10,12,15H,2-7,9,11H2,1H3,(H,24,25).
What are the key properties of 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid?
6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid has a molecular weight of 387.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]oxyhexanoic acid is sourced from PubChem (CID 141123917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).