6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H24Br2ClN3O2 — CID 126321142

About 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126321142) has the molecular formula C28H24Br2ClN3O2 and a molecular weight of 629.78 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126321142
• Molecular Formula: C28H24Br2ClN3O2
• Molecular Weight: 629.78 g/mol
• Exact Mass: 626.99
• IUPAC Name: 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C28H24Br2ClN3O2/c29-21-9-12-25-23(15-21)28(35)34(27(33-25)20-4-2-1-3-5-20)32-16-19-8-13-26(24(30)14-19)36-17-18-6-10-22(31)11-7-18/h6-16,20H,1-5,17H2
• InChIKey: UMQSHVVTPUMFPP-UHFFFAOYSA-N
• XLogP: 8.08
• 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	629.78
LogP ≤ 5	8.08
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-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126321142) is 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.

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

The InChIKey is UMQSHVVTPUMFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2ClN3O2/c29-21-9-12-25-23(15-21)28(35)34(27(33-25)20-4-2-1-3-5-20)32-16-19-8-13-26(24(30)14-19)36-17-18-6-10-22(31)11-7-18/h6-16,20H,1-5,17H2.

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

6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 629.78 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126321142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).