2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

C31H17Br2N5O5 — CID 126298388

About 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile

2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (PubChem CID 126298388) has the molecular formula C31H17Br2N5O5 and a molecular weight of 699.32 g/mol. Its IUPAC name is 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• PubChem CID: 126298388
• Molecular Formula: C31H17Br2N5O5
• Molecular Weight: 699.32 g/mol
• Exact Mass: 696.96
• IUPAC Name: 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H17Br2N5O5/c32-22-9-10-27-21(13-22)14-28(43-27)30-36-25-8-4-3-7-23(25)31(39)37(30)35-16-18-11-24(33)29(26(12-18)38(40)41)42-17-20-6-2-1-5-19(20)15-34/h1-14,16H,17H2
• InChIKey: FTNIZSRDBDERSE-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 136.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.32
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (CID 126298388) is 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Br)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

The InChIKey is FTNIZSRDBDERSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17Br2N5O5/c32-22-9-10-27-21(13-22)14-28(43-27)30-36-25-8-4-3-7-23(25)31(39)37(30)35-16-18-11-24(33)29(26(12-18)38(40)41)42-17-20-6-2-1-5-19(20)15-34/h1-14,16H,17H2.

What are the key properties of 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile?

2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile has a molecular weight of 699.32 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126298388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).