1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one

C28H25N3O2 — CID 22424595

About 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one

1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one (PubChem CID 22424595) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one.

Molecular Properties

• Compound Name: 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
• PubChem CID: 22424595
• Molecular Formula: C28H25N3O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.19
• IUPAC Name: 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one
• SMILES: Cc1ccc(-c2noc(-c3cn(Cc4cc(C)ccc4C)c4ccc(C)cc4c3=O)n2)cc1
• InChI: InChI=1S/C28H25N3O2/c1-17-6-10-21(11-7-17)27-29-28(33-30-27)24-16-31(15-22-13-18(2)5-9-20(22)4)25-12-8-19(3)14-23(25)26(24)32/h5-14,16H,15H2,1-4H3
• InChIKey: NFUDXGZWWBYIAY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 60.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?

The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one (CID 22424595) is 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one.

What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?

The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one is Cc1ccc(-c2noc(-c3cn(Cc4cc(C)ccc4C)c4ccc(C)cc4c3=O)n2)cc1.

What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?

The InChIKey is NFUDXGZWWBYIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-17-6-10-21(11-7-17)27-29-28(33-30-27)24-16-31(15-22-13-18(2)5-9-20(22)4)25-12-8-19(3)14-23(25)26(24)32/h5-14,16H,15H2,1-4H3.

What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one?

1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one has a molecular weight of 435.53 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-dimethylphenyl)methyl]-6-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]quinolin-4-one is sourced from PubChem (CID 22424595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).