1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid

C19H22F3NO3 — CID 142567534

IUPAC1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H22F3NO3/c1-2-3-4-5-6-7-10-23-12-15(18(25)26)17(24)14-9-8-13(11-16(14)23)19(20,21)22/h8-9,11-12H,2-7,10H2,1H3,(H,25,26)
InChIKeyYHBVHMLXFACRGT-UHFFFAOYSA-N
MW369.38 g/mol
LogP5.08
Rot. Bonds8

About 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid

1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 142567534) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID142567534
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H22F3NO3/c1-2-3-4-5-6-7-10-23-12-15(18(25)26)17(24)14-9-8-13(11-16(14)23)19(20,21)22/h8-9,11-12H,2-7,10H2,1H3,(H,25,26)
InChIKeyYHBVHMLXFACRGT-UHFFFAOYSA-N
XLogP5.08
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.38
LogP ≤ 55.08
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

ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
5-octyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 142567545
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
1-[2-(dimethylamino)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 82248737
4-oxo-1-pentyl-1,8-naphthyridine-3-carboxylic acid
CID 23636390
ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418155
1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 91157202
4-oxo-1-(3,3,3-trifluoropropyl)quinoline-3-carboxylic acid
CID 64566721
ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate
CID 22749507

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid (CID 142567534) is 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid is CCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is YHBVHMLXFACRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-2-3-4-5-6-7-10-23-12-15(18(25)26)17(24)14-9-8-13(11-16(14)23)19(20,21)22/h8-9,11-12H,2-7,10H2,1H3,(H,25,26).
What are the key properties of 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid?
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 369.38 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 142567534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).