2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C33H24Br2ClN3O4 — CID 126286999

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126286999) has the molecular formula C33H24Br2ClN3O4 and a molecular weight of 721.83 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126286999
• Molecular Formula: C33H24Br2ClN3O4
• Molecular Weight: 721.83 g/mol
• Exact Mass: 718.98
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C33H24Br2ClN3O4/c1-3-41-27-16-22(29(35)30(36)31(27)42-18-20-10-8-19(2)9-11-20)17-37-39-32(38-25-7-5-4-6-24(25)33(39)40)28-15-21-14-23(34)12-13-26(21)43-28/h4-17H,3,18H2,1-2H3
• InChIKey: LDKHVSQLEQLPPO-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	9.16
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-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126286999) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1.

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

The InChIKey is LDKHVSQLEQLPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2ClN3O4/c1-3-41-27-16-22(29(35)30(36)31(27)42-18-20-10-8-19(2)9-11-20)17-37-39-32(38-25-7-5-4-6-24(25)33(39)40)28-15-21-14-23(34)12-13-26(21)43-28/h4-17H,3,18H2,1-2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 721.83 g/mol, XLogP of 9.16, 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-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).