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

C25H19Br2ClN4O4 — CID 126330965

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

6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126330965) has the molecular formula C25H19Br2ClN4O4 and a molecular weight of 634.71 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126330965
• Molecular Formula: C25H19Br2ClN4O4
• Molecular Weight: 634.71 g/mol
• Exact Mass: 631.95
• IUPAC Name: 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
• InChI: InChI=1S/C25H19Br2ClN4O4/c1-2-4-23-30-22-8-7-17(26)12-19(22)25(33)31(23)29-13-16-10-20(27)24(21(28)11-16)36-14-15-5-3-6-18(9-15)32(34)35/h3,5-13H,2,4,14H2,1H3
• InChIKey: VGLIANMTWPLWPD-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126330965) is 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.

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

The InChIKey is VGLIANMTWPLWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br2ClN4O4/c1-2-4-23-30-22-8-7-17(26)12-19(22)25(33)31(23)29-13-16-10-20(27)24(21(28)11-16)36-14-15-5-3-6-18(9-15)32(34)35/h3,5-13H,2,4,14H2,1H3.

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

6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 634.71 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126330965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).