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

C27H21BrN4O5 — CID 126307441

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126307441) has the molecular formula C27H21BrN4O5 and a molecular weight of 561.39 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126307441
• Molecular Formula: C27H21BrN4O5
• Molecular Weight: 561.39 g/mol
• Exact Mass: 560.07
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H21BrN4O5/c1-3-16(2)36-24-10-8-17(12-22(24)32(34)35)15-29-31-26(30-21-7-5-4-6-20(21)27(31)33)25-14-18-13-19(28)9-11-23(18)37-25/h4-16H,3H2,1-2H3/t16-/m0/s1
• InChIKey: BZQIMSZSORADBY-INIZCTEOSA-N
• XLogP: 6.54
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.39
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126307441) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is BZQIMSZSORADBY-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21BrN4O5/c1-3-16(2)36-24-10-8-17(12-22(24)32(34)35)15-29-31-26(30-21-7-5-4-6-20(21)27(31)33)25-14-18-13-19(28)9-11-23(18)37-25/h4-16H,3H2,1-2H3/t16-/m0/s1.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 561.39 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).