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

C31H20BrN5O8 — CID 126310325

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

3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126310325) has the molecular formula C31H20BrN5O8 and a molecular weight of 670.43 g/mol. Its IUPAC name is 3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126310325
• Molecular Formula: C31H20BrN5O8
• Molecular Weight: 670.43 g/mol
• Exact Mass: 669.05
• IUPAC Name: 3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cc([N+](=O)[O-])c3OCc3cccc([N+](=O)[O-])c3)cc12
• InChI: InChI=1S/C31H20BrN5O8/c1-43-26-10-5-11-27-23(26)15-28(45-27)30-34-24-9-3-2-8-22(24)31(38)35(30)33-16-19-13-20(32)14-25(37(41)42)29(19)44-17-18-6-4-7-21(12-18)36(39)40/h2-16H,17H2,1H3
• InChIKey: KJOANSGVMJUXJX-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 165.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.43
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126310325) is 3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)cc([N+](=O)[O-])c3OCc3cccc([N+](=O)[O-])c3)cc12.

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

The InChIKey is KJOANSGVMJUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrN5O8/c1-43-26-10-5-11-27-23(26)15-28(45-27)30-34-24-9-3-2-8-22(24)31(38)35(30)33-16-19-13-20(32)14-25(37(41)42)29(19)44-17-18-6-4-7-21(12-18)36(39)40/h2-16H,17H2,1H3.

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

3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 670.43 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126310325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).