6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H23BrClN3O2 — CID 126297585

About 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126297585) has the molecular formula C26H23BrClN3O2 and a molecular weight of 524.85 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126297585
• Molecular Formula: C26H23BrClN3O2
• Molecular Weight: 524.85 g/mol
• Exact Mass: 523.07
• IUPAC Name: 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: Cc1ccc(COc2ccc(Cl)cc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1
• InChI: InChI=1S/C26H23BrClN3O2/c1-16(2)25-30-23-10-8-20(27)13-22(23)26(32)31(25)29-14-19-12-21(28)9-11-24(19)33-15-18-6-4-17(3)5-7-18/h4-14,16H,15H2,1-3H3
• InChIKey: CLAZRXITFGSCJX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.85
LogP ≤ 5	6.71
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-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126297585) is 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is Cc1ccc(COc2ccc(Cl)cc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1.

What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is CLAZRXITFGSCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O2/c1-16(2)25-30-23-10-8-20(27)13-22(23)26(32)31(25)29-14-19-12-21(28)9-11-24(19)33-15-18-6-4-17(3)5-7-18/h4-14,16H,15H2,1-3H3.

What are the key properties of 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 524.85 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126297585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).