2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid

C17H16F3NO3 — CID 70511603

IUPAC2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(CCCC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H16F3NO3/c1-3-4-7-21-9-13(10(2)16(23)24)15(22)12-6-5-11(8-14(12)21)17(18,19)20/h5-6,8-9H,2-4,7H2,1H3,(H,23,24)
InChIKeyGLXDBZSPXOUKRR-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.92
Rot. Bonds5

About 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid

2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid (PubChem CID 70511603) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid
PubChem CID70511603
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(CCCC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H16F3NO3/c1-3-4-7-21-9-13(10(2)16(23)24)15(22)12-6-5-11(8-14(12)21)17(18,19)20/h5-6,8-9H,2-4,7H2,1H3,(H,23,24)
InChIKeyGLXDBZSPXOUKRR-UHFFFAOYSA-N
XLogP3.92
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-4-methyl-4-phenyl-2-(trifluoromethyl)pentyl)-1H-quinolin-4-one
CID 16099249
1-Heptyl-4-oxoquinoline-3-carboxylic acid
CID 64267141
7-Methyl-1-octyl-4-oxoquinoline-3-carboxylic acid
CID 142567533
1-Octyl-4-oxoquinoline-3-carboxylic acid
CID 142567536
2-(4-Hydroxyquinolin-3-yl)acetic acid
CID 70682886
1-[[4-[3-(Dimethylamino)phenyl]phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225380
1-Nonyl-4-oxoquinoline-3-carboxylic acid
CID 155554801
1-Hexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 658505
5-Fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 17751724
7-Methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 142567543
1-Decyl-4-oxoquinoline-3-carboxylic acid
CID 155537578
1-Ethyl-1,4-dihydro-7-methyl-4-oxo-3-quinolinecarboxylic acid
CID 10585600

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid (CID 70511603) is 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid is C=C(C(=O)O)c1cn(CCCC)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid?
The InChIKey is GLXDBZSPXOUKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-3-4-7-21-9-13(10(2)16(23)24)15(22)12-6-5-11(8-14(12)21)17(18,19)20/h5-6,8-9H,2-4,7H2,1H3,(H,23,24).
What are the key properties of 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid?
2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid has a molecular weight of 339.31 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 70511603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).