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

C17H10F3NO3 — CID 14891662

IUPAC1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-5-7-11(8-6-10)21-9-14(16(23)24)12-3-1-2-4-13(12)15(21)22/h1-9H,(H,23,24)
InChIKeyYRDQHAASVVVNFG-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.71
Rot. Bonds2

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

1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid (PubChem CID 14891662) has the molecular formula C17H10F3NO3 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
PubChem CID14891662
Molecular FormulaC17H10F3NO3
Molecular Weight333.27 g/mol
Exact Mass333.06
IUPAC Name1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H10F3NO3/c18-17(19,20)10-5-7-11(8-6-10)21-9-14(16(23)24)12-3-1-2-4-13(12)15(21)22/h1-9H,(H,23,24)
InChIKeyYRDQHAASVVVNFG-UHFFFAOYSA-N
XLogP3.71
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid (CID 14891662) is 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid is O=C(O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
The InChIKey is YRDQHAASVVVNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO3/c18-17(19,20)10-5-7-11(8-6-10)21-9-14(16(23)24)12-3-1-2-4-13(12)15(21)22/h1-9H,(H,23,24).
What are the key properties of 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid?
1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid has a molecular weight of 333.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 14891662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).