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

C30H17BrCl3N3O3 — CID 126296826

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126296826) has the molecular formula C30H17BrCl3N3O3 and a molecular weight of 653.75 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126296826
• Molecular Formula: C30H17BrCl3N3O3
• Molecular Weight: 653.75 g/mol
• Exact Mass: 650.95
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H17BrCl3N3O3/c31-20-6-9-27-18(11-20)13-28(40-27)29-36-25-4-2-1-3-23(25)30(38)37(29)35-15-19-12-21(32)8-10-26(19)39-16-17-5-7-22(33)14-24(17)34/h1-15H,16H2
• InChIKey: ADSOEZMVDSKWLB-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	8.99
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-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126296826) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is ADSOEZMVDSKWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrCl3N3O3/c31-20-6-9-27-18(11-20)13-28(40-27)29-36-25-4-2-1-3-23(25)30(38)37(29)35-15-19-12-21(32)8-10-26(19)39-16-17-5-7-22(33)14-24(17)34/h1-15H,16H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 653.75 g/mol, XLogP of 8.99, 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-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).