1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one

C25H22N2O — CID 67267855

IUPAC1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one
SMILESC=Cc1nn(Cc2ccccc2)c2cccc(-c3ccc(C)cc3C)c2c1=O
InChIInChI=1S/C25H22N2O/c1-4-22-25(28)24-21(20-14-13-17(2)15-18(20)3)11-8-12-23(24)27(26-22)16-19-9-6-5-7-10-19/h4-15H,1,16H2,2-3H3
InChIKeyRZAFLUFGIRQLII-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.37
Rot. Bonds4

About 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one

1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one (PubChem CID 67267855) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one.

Molecular Properties

Compound Name1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one
PubChem CID67267855
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one
SMILESC=Cc1nn(Cc2ccccc2)c2cccc(-c3ccc(C)cc3C)c2c1=O
InChIInChI=1S/C25H22N2O/c1-4-22-25(28)24-21(20-14-13-17(2)15-18(20)3)11-8-12-23(24)27(26-22)16-19-9-6-5-7-10-19/h4-15H,1,16H2,2-3H3
InChIKeyRZAFLUFGIRQLII-UHFFFAOYSA-N
XLogP5.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one?
The IUPAC name of 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one (CID 67267855) is 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one.
What is the SMILES notation for 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one?
The canonical SMILES for 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one is C=Cc1nn(Cc2ccccc2)c2cccc(-c3ccc(C)cc3C)c2c1=O.
What is the InChIKey of 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one?
The InChIKey is RZAFLUFGIRQLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O/c1-4-22-25(28)24-21(20-14-13-17(2)15-18(20)3)11-8-12-23(24)27(26-22)16-19-9-6-5-7-10-19/h4-15H,1,16H2,2-3H3.
What are the key properties of 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one?
1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one has a molecular weight of 366.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2,4-dimethylphenyl)-3-ethenylcinnolin-4-one is sourced from PubChem (CID 67267855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).