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

C24H18BrCl2N3O2 — CID 126305633

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

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126305633) has the molecular formula C24H18BrCl2N3O2 and a molecular weight of 531.24 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126305633
• Molecular Formula: C24H18BrCl2N3O2
• Molecular Weight: 531.24 g/mol
• Exact Mass: 529.00
• IUPAC Name: 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C24H18BrCl2N3O2/c1-2-23-29-22-10-6-17(25)12-19(22)24(31)30(23)28-13-15-3-7-18(8-4-15)32-14-16-5-9-20(26)21(27)11-16/h3-13H,2,14H2,1H3
• InChIKey: STNCXMDIWLGZOV-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.24
LogP ≤ 5	6.49
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-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126305633) is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is STNCXMDIWLGZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl2N3O2/c1-2-23-29-22-10-6-17(25)12-19(22)24(31)30(23)28-13-15-3-7-18(8-4-15)32-14-16-5-9-20(26)21(27)11-16/h3-13H,2,14H2,1H3.

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

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 531.24 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126305633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).