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

C27H24BrN5O7 — CID 126342140

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

6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126342140) has the molecular formula C27H24BrN5O7 and a molecular weight of 610.42 g/mol. Its IUPAC name is 6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126342140
• Molecular Formula: C27H24BrN5O7
• Molecular Weight: 610.42 g/mol
• Exact Mass: 609.09
• IUPAC Name: 6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H24BrN5O7/c1-3-6-25-30-22-10-9-19(28)14-21(22)27(34)31(25)29-15-18-12-23(33(37)38)26(24(13-18)39-4-2)40-16-17-7-5-8-20(11-17)32(35)36/h5,7-15H,3-4,6,16H2,1-2H3
• InChIKey: ZRIHVIFUPXZHCK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 151.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.42
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126342140) is 6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

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

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

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

The InChIKey is ZRIHVIFUPXZHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5O7/c1-3-6-25-30-22-10-9-19(28)14-21(22)27(34)31(25)29-15-18-12-23(33(37)38)26(24(13-18)39-4-2)40-16-17-7-5-8-20(11-17)32(35)36/h5,7-15H,3-4,6,16H2,1-2H3.

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

6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 610.42 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126342140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).