6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

C25H20BrCl2N3O2 — CID 126332796

About 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126332796) has the molecular formula C25H20BrCl2N3O2 and a molecular weight of 545.26 g/mol. Its IUPAC name is 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126332796
• Molecular Formula: C25H20BrCl2N3O2
• Molecular Weight: 545.26 g/mol
• Exact Mass: 543.01
• IUPAC Name: 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C25H20BrCl2N3O2/c1-2-4-24-30-23-10-8-18(26)13-20(23)25(32)31(24)29-14-16-5-3-6-19(11-16)33-15-17-7-9-21(27)22(28)12-17/h3,5-14H,2,4,15H2,1H3
• InChIKey: MUKYKVZUMHNSAN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.26
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126332796) is 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is MUKYKVZUMHNSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrCl2N3O2/c1-2-4-24-30-23-10-8-18(26)13-20(23)25(32)31(24)29-14-16-5-3-6-19(11-16)33-15-17-7-9-21(27)22(28)12-17/h3,5-14H,2,4,15H2,1H3.

What are the key properties of 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 545.26 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126332796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).