methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate

C18H12F3NO3 — CID 177224176

IUPACmethyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C18H12F3NO3/c1-25-17(24)15-10-22(16(23)14-5-3-2-4-13(14)15)12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3
InChIKeyXXDLAAMMIGBZQQ-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.80
Rot. Bonds2

About methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate

methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate (PubChem CID 177224176) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
PubChem CID177224176
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Namemethyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C18H12F3NO3/c1-25-17(24)15-10-22(16(23)14-5-3-2-4-13(14)15)12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3
InChIKeyXXDLAAMMIGBZQQ-UHFFFAOYSA-N
XLogP3.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 14891662
methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
CID 177224142
methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate
CID 177224151
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
methyl 5,8-dimethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]quinoline-3-carboxylate
CID 177224137
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882
(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 53092886
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3613859
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
CID 53092777
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 86700721
pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate (CID 177224176) is methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate is COC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12.
What is the InChIKey of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
The InChIKey is XXDLAAMMIGBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-25-17(24)15-10-22(16(23)14-5-3-2-4-13(14)15)12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3.
What are the key properties of methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate?
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate is sourced from PubChem (CID 177224176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).