(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C25H17ClN4O4 — CID 135850080

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 135850080) has the molecular formula C25H17ClN4O4 and a molecular weight of 472.89 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
• PubChem CID: 135850080
• Molecular Formula: C25H17ClN4O4
• Molecular Weight: 472.89 g/mol
• Exact Mass: 472.09
• IUPAC Name: (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
• SMILES: Cc1ccc(-c2nnc(-c3ccc(C(=O)OCc4nc5cc(Cl)ccc5c(=O)[nH]4)cc3)o2)cc1
• InChI: InChI=1S/C25H17ClN4O4/c1-14-2-4-15(5-3-14)23-29-30-24(34-23)16-6-8-17(9-7-16)25(32)33-13-21-27-20-12-18(26)10-11-19(20)22(31)28-21/h2-12H,13H2,1H3,(H,27,28,31)
• InChIKey: ZRUJWIFNGIDHIV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.89
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?

The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 135850080) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?

The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is Cc1ccc(-c2nnc(-c3ccc(C(=O)OCc4nc5cc(Cl)ccc5c(=O)[nH]4)cc3)o2)cc1.

What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?

The InChIKey is ZRUJWIFNGIDHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O4/c1-14-2-4-15(5-3-14)23-29-30-24(34-23)16-6-8-17(9-7-16)25(32)33-13-21-27-20-12-18(26)10-11-19(20)22(31)28-21/h2-12H,13H2,1H3,(H,27,28,31).

What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 472.89 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 135850080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).