3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one

C22H13ClF4N2O — CID 46101952

IUPAC3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(-c2ccc(F)cc2C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C22H13ClF4N2O/c23-14-6-8-17-19(10-14)28-20(16-9-7-15(24)11-18(16)22(25,26)27)29(21(17)30)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyVSLYNEINGOPEAT-UHFFFAOYSA-N
MW432.80 g/mol
LogP5.92
Rot. Bonds3

About 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one

3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 46101952) has the molecular formula C22H13ClF4N2O and a molecular weight of 432.80 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID46101952
Molecular FormulaC22H13ClF4N2O
Molecular Weight432.80 g/mol
Exact Mass432.07
IUPAC Name3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(-c2ccc(F)cc2C(F)(F)F)n1Cc1ccccc1
InChIInChI=1S/C22H13ClF4N2O/c23-14-6-8-17-19(10-14)28-20(16-9-7-15(24)11-18(16)22(25,26)27)29(21(17)30)12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyVSLYNEINGOPEAT-UHFFFAOYSA-N
XLogP5.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.80
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one (CID 46101952) is 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(-c2ccc(F)cc2C(F)(F)F)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is VSLYNEINGOPEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O/c23-14-6-8-17-19(10-14)28-20(16-9-7-15(24)11-18(16)22(25,26)27)29(21(17)30)12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one?
3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 432.80 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 46101952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).