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

C29H25Br2N3O4 — CID 126299199

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299199) has the molecular formula C29H25Br2N3O4 and a molecular weight of 639.34 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299199
• Molecular Formula: C29H25Br2N3O4
• Molecular Weight: 639.34 g/mol
• Exact Mass: 637.02
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)CC
• InChI: InChI=1S/C29H25Br2N3O4/c1-4-17(3)37-26-15-22(31)19(14-25(26)36-5-2)16-32-34-28(33-23-9-7-6-8-21(23)29(34)35)27-13-18-12-20(30)10-11-24(18)38-27/h6-17H,4-5H2,1-3H3/t17-/m1/s1
• InChIKey: WLTNTGFQQPCSRG-QGZVFWFLSA-N
• XLogP: 7.79
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.34
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126299199) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)CC.

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

The InChIKey is WLTNTGFQQPCSRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25Br2N3O4/c1-4-17(3)37-26-15-22(31)19(14-25(26)36-5-2)16-32-34-28(33-23-9-7-6-8-21(23)29(34)35)27-13-18-12-20(30)10-11-24(18)38-27/h6-17H,4-5H2,1-3H3/t17-/m1/s1.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 639.34 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).