2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid

C24H16F3NO3 — CID 176715982

IUPAC2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
SMILESCc1cccc(-n2cc(C(=O)O)c3cc(-c4ccccc4C(F)(F)F)ccc3c2=O)c1
InChIInChI=1S/C24H16F3NO3/c1-14-5-4-6-16(11-14)28-13-20(23(30)31)19-12-15(9-10-18(19)22(28)29)17-7-2-3-8-21(17)24(25,26)27/h2-13H,1H3,(H,30,31)
InChIKeyJNOZOAUMEZXHBF-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.68
Rot. Bonds3

About 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid

2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid (PubChem CID 176715982) has the molecular formula C24H16F3NO3 and a molecular weight of 423.39 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
PubChem CID176715982
Molecular FormulaC24H16F3NO3
Molecular Weight423.39 g/mol
Exact Mass423.11
IUPAC Name2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
SMILESCc1cccc(-n2cc(C(=O)O)c3cc(-c4ccccc4C(F)(F)F)ccc3c2=O)c1
InChIInChI=1S/C24H16F3NO3/c1-14-5-4-6-16(11-14)28-13-20(23(30)31)19-12-15(9-10-18(19)22(28)29)17-7-2-3-8-21(17)24(25,26)27/h2-13H,1H3,(H,30,31)
InChIKeyJNOZOAUMEZXHBF-UHFFFAOYSA-N
XLogP5.68
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid (CID 176715982) is 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid is Cc1cccc(-n2cc(C(=O)O)c3cc(-c4ccccc4C(F)(F)F)ccc3c2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The InChIKey is JNOZOAUMEZXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO3/c1-14-5-4-6-16(11-14)28-13-20(23(30)31)19-12-15(9-10-18(19)22(28)29)17-7-2-3-8-21(17)24(25,26)27/h2-13H,1H3,(H,30,31).
What are the key properties of 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid has a molecular weight of 423.39 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-oxo-6-[2-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 176715982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).