[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate

C17H10F3NO4 — CID 70471182

IUPAC[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(F)c(F)c32)cc1
InChIInChI=1S/C17H10F3NO4/c1-8-2-4-9(5-3-8)21-7-12(25-17(23)24)16(22)10-6-11(18)13(19)14(20)15(10)21/h2-7H,1H3,(H,23,24)
InChIKeyCFKUBMGJZMZTLK-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.77
Rot. Bonds2

About [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate

[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70471182) has the molecular formula C17H10F3NO4 and a molecular weight of 349.26 g/mol. Its IUPAC name is [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70471182
Molecular FormulaC17H10F3NO4
Molecular Weight349.26 g/mol
Exact Mass349.06
IUPAC Name[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(F)c(F)c32)cc1
InChIInChI=1S/C17H10F3NO4/c1-8-2-4-9(5-3-8)21-7-12(25-17(23)24)16(22)10-6-11(18)13(19)14(20)15(10)21/h2-7H,1H3,(H,23,24)
InChIKeyCFKUBMGJZMZTLK-UHFFFAOYSA-N
XLogP3.77
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 70434629
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
(6,7-difluoro-10-oxo-3-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate
CID 67864779
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate
CID 22075359
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471654

Frequently Asked Questions

What is the IUPAC name of [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70471182) is [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate is Cc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(F)c(F)c32)cc1.
What is the InChIKey of [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is CFKUBMGJZMZTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO4/c1-8-2-4-9(5-3-8)21-7-12(25-17(23)24)16(22)10-6-11(18)13(19)14(20)15(10)21/h2-7H,1H3,(H,23,24).
What are the key properties of [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 349.26 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70471182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).