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

C28H24BrCl2N3O2 — CID 126307309

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

3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126307309) has the molecular formula C28H24BrCl2N3O2 and a molecular weight of 585.33 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126307309
• Molecular Formula: C28H24BrCl2N3O2
• Molecular Weight: 585.33 g/mol
• Exact Mass: 583.04
• IUPAC Name: 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1
• InChI: InChI=1S/C28H24BrCl2N3O2/c29-23-14-18(10-13-26(23)36-17-20-11-12-21(30)15-24(20)31)16-32-34-27(19-6-2-1-3-7-19)33-25-9-5-4-8-22(25)28(34)35/h4-5,8-16,19H,1-3,6-7,17H2
• InChIKey: ZZAQWFCEILESGF-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.33
LogP ≤ 5	7.97
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 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126307309) is 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1.

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

The InChIKey is ZZAQWFCEILESGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrCl2N3O2/c29-23-14-18(10-13-26(23)36-17-20-11-12-21(30)15-24(20)31)16-32-34-27(19-6-2-1-3-7-19)33-25-9-5-4-8-22(25)28(34)35/h4-5,8-16,19H,1-3,6-7,17H2.

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

3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 585.33 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126307309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).