3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C30H17BrClN5O7 — CID 126309804

About 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126309804) has the molecular formula C30H17BrClN5O7 and a molecular weight of 674.85 g/mol. Its IUPAC name is 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126309804
• Molecular Formula: C30H17BrClN5O7
• Molecular Weight: 674.85 g/mol
• Exact Mass: 673.00
• IUPAC Name: 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H17BrClN5O7/c31-20-11-19(28(25(14-20)37(41)42)43-16-17-5-8-22(9-6-17)36(39)40)15-33-35-29(34-24-4-2-1-3-23(24)30(35)38)27-13-18-12-21(32)7-10-26(18)44-27/h1-15H,16H2
• InChIKey: IUEUTMRPTDRPFV-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 155.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	7.50
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 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126309804) is 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is IUEUTMRPTDRPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrClN5O7/c31-20-11-19(28(25(14-20)37(41)42)43-16-17-5-8-22(9-6-17)36(39)40)15-33-35-29(34-24-4-2-1-3-23(24)30(35)38)27-13-18-12-21(32)7-10-26(18)44-27/h1-15H,16H2.

What are the key properties of 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 674.85 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126309804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).