6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H23BrN4O4 — CID 126322169

About 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126322169) has the molecular formula C26H23BrN4O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126322169
• Molecular Formula: C26H23BrN4O4
• Molecular Weight: 535.40 g/mol
• Exact Mass: 534.09
• IUPAC Name: 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H23BrN4O4/c1-2-3-10-25-29-24-12-11-20(27)15-23(24)26(32)30(25)28-16-18-6-5-9-22(14-18)35-17-19-7-4-8-21(13-19)31(33)34/h4-9,11-16H,2-3,10,17H2,1H3
• InChIKey: XFATWLKEGKSPBX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	5.87
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-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126322169) is 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is XFATWLKEGKSPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O4/c1-2-3-10-25-29-24-12-11-20(27)15-23(24)26(32)30(25)28-16-18-6-5-9-22(14-18)35-17-19-7-4-8-21(13-19)31(33)34/h4-9,11-16H,2-3,10,17H2,1H3.

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

6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 535.40 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).