5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one

C22H26N2O — CID 58938644

IUPAC5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one
SMILESCCC(CC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C22H26N2O/c1-6-17(7-2)24-20-10-8-9-19(21(20)22(25)16(5)23-24)18-12-11-14(3)13-15(18)4/h8-13,17H,6-7H2,1-5H3
InChIKeyQXTFKRWXZVLOCX-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.35
Rot. Bonds4

About 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one

5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one (PubChem CID 58938644) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one
PubChem CID58938644
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one
SMILESCCC(CC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C22H26N2O/c1-6-17(7-2)24-20-10-8-9-19(21(20)22(25)16(5)23-24)18-12-11-14(3)13-15(18)4/h8-13,17H,6-7H2,1-5H3
InChIKeyQXTFKRWXZVLOCX-UHFFFAOYSA-N
XLogP5.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one (CID 58938644) is 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one is CCC(CC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21.
What is the InChIKey of 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one?
The InChIKey is QXTFKRWXZVLOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-6-17(7-2)24-20-10-8-9-19(21(20)22(25)16(5)23-24)18-12-11-14(3)13-15(18)4/h8-13,17H,6-7H2,1-5H3.
What are the key properties of 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one?
5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one has a molecular weight of 334.46 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one is sourced from PubChem (CID 58938644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).