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

C32H20Br2Cl3N3O4 — CID 126307360

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126307360) has the molecular formula C32H20Br2Cl3N3O4 and a molecular weight of 776.70 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126307360
• Molecular Formula: C32H20Br2Cl3N3O4
• Molecular Weight: 776.70 g/mol
• Exact Mass: 772.89
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H20Br2Cl3N3O4/c1-2-42-26-14-19(28(33)29(34)30(26)43-16-17-7-9-22(36)23(37)11-17)15-38-40-31(39-24-6-4-3-5-21(24)32(40)41)27-13-18-12-20(35)8-10-25(18)44-27/h3-15H,2,16H2,1H3
• InChIKey: BRMXLJHYQAXNSO-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.70
LogP ≤ 5	10.15
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-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126307360) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is BRMXLJHYQAXNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Br2Cl3N3O4/c1-2-42-26-14-19(28(33)29(34)30(26)43-16-17-7-9-22(36)23(37)11-17)15-38-40-31(39-24-6-4-3-5-21(24)32(40)41)27-13-18-12-20(35)8-10-25(18)44-27/h3-15H,2,16H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 776.70 g/mol, XLogP of 10.15, 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-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).