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

C29H25BrN4O6 — CID 126289959

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289959) has the molecular formula C29H25BrN4O6 and a molecular weight of 605.45 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289959
• Molecular Formula: C29H25BrN4O6
• Molecular Weight: 605.45 g/mol
• Exact Mass: 604.10
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(C)(C)C
• InChI: InChI=1S/C29H25BrN4O6/c1-29(2,3)16-39-26-22(34(36)37)11-17(12-24(26)38-4)15-31-33-27(32-21-8-6-5-7-20(21)28(33)35)25-14-18-13-19(30)9-10-23(18)40-25/h5-15H,16H2,1-4H3
• InChIKey: QDFIDDRETMYEEW-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	6.80
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-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126289959) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(C)(C)C.

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

The InChIKey is QDFIDDRETMYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O6/c1-29(2,3)16-39-26-22(34(36)37)11-17(12-24(26)38-4)15-31-33-27(32-21-8-6-5-7-20(21)28(33)35)25-14-18-13-19(30)9-10-23(18)40-25/h5-15H,16H2,1-4H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 605.45 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).