2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C36H24Br2ClN3O4 — CID 126288989

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126288989) has the molecular formula C36H24Br2ClN3O4 and a molecular weight of 757.87 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126288989
• Molecular Formula: C36H24Br2ClN3O4
• Molecular Weight: 757.87 g/mol
• Exact Mass: 754.98
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C36H24Br2ClN3O4/c1-2-44-30-18-24(32(37)33(38)34(30)45-20-22-10-7-9-21-8-3-4-11-26(21)22)19-40-42-35(41-28-13-6-5-12-27(28)36(42)43)31-17-23-16-25(39)14-15-29(23)46-31/h3-19H,2,20H2,1H3
• InChIKey: QWCGPLOMWZNJLS-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.87
LogP ≤ 5	10.00
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-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126288989) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is QWCGPLOMWZNJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Br2ClN3O4/c1-2-44-30-18-24(32(37)33(38)34(30)45-20-22-10-7-9-21-8-3-4-11-26(21)22)19-40-42-35(41-28-13-6-5-12-27(28)36(42)43)31-17-23-16-25(39)14-15-29(23)46-31/h3-19H,2,20H2,1H3.

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 757.87 g/mol, XLogP of 10.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126288989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).