2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one

C29H25BrN4O6 — CID 126286781

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126286781) 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-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126286781
• Molecular Formula: C29H25BrN4O6
• Molecular Weight: 605.45 g/mol
• Exact Mass: 604.10
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC
• InChI: InChI=1S/C29H25BrN4O6/c1-4-17(3)39-27-23(34(36)37)12-18(13-25(27)38-5-2)16-31-33-28(32-22-9-7-6-8-21(22)29(33)35)26-15-19-14-20(30)10-11-24(19)40-26/h6-17H,4-5H2,1-3H3/t17-/m1/s1
• InChIKey: KQPAJMFHOPZOPM-QGZVFWFLSA-N
• XLogP: 6.94
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	6.94
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-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126286781) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is KQPAJMFHOPZOPM-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25BrN4O6/c1-4-17(3)39-27-23(34(36)37)12-18(13-25(27)38-5-2)16-31-33-28(32-22-9-7-6-8-21(22)29(33)35)26-15-19-14-20(30)10-11-24(19)40-26/h6-17H,4-5H2,1-3H3/t17-/m1/s1.

What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 605.45 g/mol, XLogP of 6.94, 9 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-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).