6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one

C18H12Cl2N4O3 — CID 30759999

About 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one

6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one (PubChem CID 30759999) has the molecular formula C18H12Cl2N4O3 and a molecular weight of 403.23 g/mol. Its IUPAC name is 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
• PubChem CID: 30759999
• Molecular Formula: C18H12Cl2N4O3
• Molecular Weight: 403.23 g/mol
• Exact Mass: 402.03
• IUPAC Name: 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
• SMILES: COc1ccc(-c2noc(Cn3cnc4c(Cl)cc(Cl)cc4c3=O)n2)cc1
• InChI: InChI=1S/C18H12Cl2N4O3/c1-26-12-4-2-10(3-5-12)17-22-15(27-23-17)8-24-9-21-16-13(18(24)25)6-11(19)7-14(16)20/h2-7,9H,8H2,1H3
• InChIKey: YTWAPUYNOZQYLA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.23
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?

The IUPAC name of 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one (CID 30759999) is 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one.

What is the SMILES notation for 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?

The canonical SMILES for 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one is COc1ccc(-c2noc(Cn3cnc4c(Cl)cc(Cl)cc4c3=O)n2)cc1.

What is the InChIKey of 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?

The InChIKey is YTWAPUYNOZQYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O3/c1-26-12-4-2-10(3-5-12)17-22-15(27-23-17)8-24-9-21-16-13(18(24)25)6-11(19)7-14(16)20/h2-7,9H,8H2,1H3.

What are the key properties of 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one?

6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one has a molecular weight of 403.23 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 30759999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).