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

C30H29BrClN3O3 — CID 126331793

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

6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126331793) has the molecular formula C30H29BrClN3O3 and a molecular weight of 594.94 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126331793
• Molecular Formula: C30H29BrClN3O3
• Molecular Weight: 594.94 g/mol
• Exact Mass: 593.11
• IUPAC Name: 6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C30H29BrClN3O3/c1-19-8-10-20(11-9-19)18-38-28-22(14-24(32)16-27(28)37-2)17-33-35-29(21-6-4-3-5-7-21)34-26-13-12-23(31)15-25(26)30(35)36/h8-17,21H,3-7,18H2,1-2H3
• InChIKey: ZHAIPCUIUFNDTN-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.94
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126331793) is 6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1ccc(C)cc1.

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

The InChIKey is ZHAIPCUIUFNDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrClN3O3/c1-19-8-10-20(11-9-19)18-38-28-22(14-24(32)16-27(28)37-2)17-33-35-29(21-6-4-3-5-7-21)34-26-13-12-23(31)15-25(26)30(35)36/h8-17,21H,3-7,18H2,1-2H3.

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

6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 594.94 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126331793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).