2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one

C31H19BrCl3N3O4 — CID 126307466

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126307466) has the molecular formula C31H19BrCl3N3O4 and a molecular weight of 683.77 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126307466
• Molecular Formula: C31H19BrCl3N3O4
• Molecular Weight: 683.77 g/mol
• Exact Mass: 680.96
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H19BrCl3N3O4/c1-40-27-11-17(10-24(35)29(27)41-16-18-6-8-21(33)14-23(18)34)15-36-38-30(37-25-5-3-2-4-22(25)31(38)39)28-13-19-12-20(32)7-9-26(19)42-28/h2-15H,16H2,1H3
• InChIKey: AQUUCHQJCVMHCS-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	9.00
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-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126307466) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is AQUUCHQJCVMHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrCl3N3O4/c1-40-27-11-17(10-24(35)29(27)41-16-18-6-8-21(33)14-23(18)34)15-36-38-30(37-25-5-3-2-4-22(25)31(38)39)28-13-19-12-20(32)7-9-26(19)42-28/h2-15H,16H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 683.77 g/mol, XLogP of 9.00, 7 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-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).