2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C25H20F3NO — CID 66882876

IUPAC2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1ccc(Cn2c(-c3cccc(C(F)(F)F)c3)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H20F3NO/c1-16-10-11-20(17(2)12-16)15-29-23(14-18-6-3-4-9-22(18)24(29)30)19-7-5-8-21(13-19)25(26,27)28/h3-14H,15H2,1-2H3
InChIKeySWVIKGIRVSNIEJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP6.35
Rot. Bonds3

About 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 66882876) has the molecular formula C25H20F3NO and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID66882876
Molecular FormulaC25H20F3NO
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1ccc(Cn2c(-c3cccc(C(F)(F)F)c3)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H20F3NO/c1-16-10-11-20(17(2)12-16)15-29-23(14-18-6-3-4-9-22(18)24(29)30)19-7-5-8-21(13-19)25(26,27)28/h3-14H,15H2,1-2H3
InChIKeySWVIKGIRVSNIEJ-UHFFFAOYSA-N
XLogP6.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 66882876) is 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is Cc1ccc(Cn2c(-c3cccc(C(F)(F)F)c3)cc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is SWVIKGIRVSNIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO/c1-16-10-11-20(17(2)12-16)15-29-23(14-18-6-3-4-9-22(18)24(29)30)19-7-5-8-21(13-19)25(26,27)28/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 407.44 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 66882876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).