5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one

C23H28N2O — CID 58938682

IUPAC5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one
SMILESCCC(CC)Cn1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C23H28N2O/c1-6-18(7-2)14-25-21-10-8-9-20(22(21)23(26)17(5)24-25)19-12-11-15(3)13-16(19)4/h8-13,18H,6-7,14H2,1-5H3
InChIKeyKWEXIVFBVZGRMU-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.42
Rot. Bonds5

About 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one

5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one (PubChem CID 58938682) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one
PubChem CID58938682
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one
SMILESCCC(CC)Cn1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C23H28N2O/c1-6-18(7-2)14-25-21-10-8-9-20(22(21)23(26)17(5)24-25)19-12-11-15(3)13-16(19)4/h8-13,18H,6-7,14H2,1-5H3
InChIKeyKWEXIVFBVZGRMU-UHFFFAOYSA-N
XLogP5.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.42
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)-1-(2-ethylbutyl)-3-methylcinnolin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one (CID 58938682) is 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one is CCC(CC)Cn1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21.
What is the InChIKey of 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one?
The InChIKey is KWEXIVFBVZGRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-6-18(7-2)14-25-21-10-8-9-20(22(21)23(26)17(5)24-25)19-12-11-15(3)13-16(19)4/h8-13,18H,6-7,14H2,1-5H3.
What are the key properties of 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one?
5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one has a molecular weight of 348.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one is sourced from PubChem (CID 58938682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).