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

C36H25Cl2N5O3 — CID 46899705

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

2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one (PubChem CID 46899705) has the molecular formula C36H25Cl2N5O3 and a molecular weight of 646.53 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one
• PubChem CID: 46899705
• Molecular Formula: C36H25Cl2N5O3
• Molecular Weight: 646.53 g/mol
• Exact Mass: 645.13
• IUPAC Name: 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one
• SMILES: COc1ccc(-c2nnc(-c3ccc(-n4c(Cc5ccccc5Nc5c(Cl)cccc5Cl)nc5ccccc5c4=O)cc3)o2)cc1
• InChI: InChI=1S/C36H25Cl2N5O3/c1-45-26-19-15-23(16-20-26)35-42-41-34(46-35)22-13-17-25(18-14-22)43-32(39-31-12-5-3-8-27(31)36(43)44)21-24-7-2-4-11-30(24)40-33-28(37)9-6-10-29(33)38/h2-20,40H,21H2,1H3
• InChIKey: DFFKARZZBJRZDB-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.53
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one (CID 46899705) is 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one.

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

The canonical SMILES for 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one is COc1ccc(-c2nnc(-c3ccc(-n4c(Cc5ccccc5Nc5c(Cl)cccc5Cl)nc5ccccc5c4=O)cc3)o2)cc1.

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

The InChIKey is DFFKARZZBJRZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25Cl2N5O3/c1-45-26-19-15-23(16-20-26)35-42-41-34(46-35)22-13-17-25(18-14-22)43-32(39-31-12-5-3-8-27(31)36(43)44)21-24-7-2-4-11-30(24)40-33-28(37)9-6-10-29(33)38/h2-20,40H,21H2,1H3.

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

2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one has a molecular weight of 646.53 g/mol, XLogP of 8.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-dichloroanilino)phenyl]methyl]-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]quinazolin-4-one is sourced from PubChem (CID 46899705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).