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

C16H7ClF3NO4 — CID 70470947

IUPAC[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(-c2ccc(Cl)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C16H7ClF3NO4/c17-7-1-3-8(4-2-7)21-6-11(25-16(23)24)15(22)9-5-10(18)12(19)13(20)14(9)21/h1-6H,(H,23,24)
InChIKeyHZFAOYFJMCNPMX-UHFFFAOYSA-N
MW369.68 g/mol
LogP4.12
Rot. Bonds2

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

[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70470947) has the molecular formula C16H7ClF3NO4 and a molecular weight of 369.68 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70470947
Molecular FormulaC16H7ClF3NO4
Molecular Weight369.68 g/mol
Exact Mass369.00
IUPAC Name[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(-c2ccc(Cl)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C16H7ClF3NO4/c17-7-1-3-8(4-2-7)21-6-11(25-16(23)24)15(22)9-5-10(18)12(19)13(20)14(9)21/h1-6H,(H,23,24)
InChIKeyHZFAOYFJMCNPMX-UHFFFAOYSA-N
XLogP4.12
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.68
LogP ≤ 54.12
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

[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[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
[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
(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
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
(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
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67695529
[(15S)-13-amino-9-fluoro-3-(4-fluorophenyl)-6-oxo-17-oxa-3,11-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraen-5-yl] hydrogen carbonate
CID 67919967
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70470947) is [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(-c2ccc(Cl)cc2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is HZFAOYFJMCNPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF3NO4/c17-7-1-3-8(4-2-7)21-6-11(25-16(23)24)15(22)9-5-10(18)12(19)13(20)14(9)21/h1-6H,(H,23,24).
What are the key properties of [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 369.68 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70470947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).