[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate

C18H11ClF3NO4 — CID 68561391

IUPAC[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H11ClF3NO4/c19-12-4-5-13-14(7-12)23(9-15(16(13)24)27-17(25)26)8-10-2-1-3-11(6-10)18(20,21)22/h1-7,9H,8H2,(H,25,26)
InChIKeyJQISONRPBCNJAK-UHFFFAOYSA-N
MW397.74 g/mol
LogP4.78
Rot. Bonds3

About [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate

[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate (PubChem CID 68561391) has the molecular formula C18H11ClF3NO4 and a molecular weight of 397.74 g/mol. Its IUPAC name is [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
PubChem CID68561391
Molecular FormulaC18H11ClF3NO4
Molecular Weight397.74 g/mol
Exact Mass397.03
IUPAC Name[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(Cc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H11ClF3NO4/c19-12-4-5-13-14(7-12)23(9-15(16(13)24)27-17(25)26)8-10-2-1-3-11(6-10)18(20,21)22/h1-7,9H,8H2,(H,25,26)
InChIKeyJQISONRPBCNJAK-UHFFFAOYSA-N
XLogP4.78
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate (CID 68561391) is [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(Cc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
The InChIKey is JQISONRPBCNJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO4/c19-12-4-5-13-14(7-12)23(9-15(16(13)24)27-17(25)26)8-10-2-1-3-11(6-10)18(20,21)22/h1-7,9H,8H2,(H,25,26).
What are the key properties of [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate?
[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate has a molecular weight of 397.74 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 68561391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).