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

C30H18BrCl2N3O3 — CID 126313851

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126313851) has the molecular formula C30H18BrCl2N3O3 and a molecular weight of 619.30 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126313851
• Molecular Formula: C30H18BrCl2N3O3
• Molecular Weight: 619.30 g/mol
• Exact Mass: 616.99
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C30H18BrCl2N3O3/c31-21-9-11-27-19(13-21)15-28(39-27)29-35-25-8-4-2-6-23(25)30(37)36(29)34-16-20-14-22(32)10-12-26(20)38-17-18-5-1-3-7-24(18)33/h1-16H,17H2
• InChIKey: ULXKYTPFAXHWNK-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.30
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126313851) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)ccc1OCc1ccccc1Cl.

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

The InChIKey is ULXKYTPFAXHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrCl2N3O3/c31-21-9-11-27-19(13-21)15-28(39-27)29-35-25-8-4-2-6-23(25)30(37)36(29)34-16-20-14-22(32)10-12-26(20)38-17-18-5-1-3-7-24(18)33/h1-16H,17H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 619.30 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).