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

C30H16Br2Cl3N3O3 — CID 126299404

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299404) has the molecular formula C30H16Br2Cl3N3O3 and a molecular weight of 732.64 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299404
• Molecular Formula: C30H16Br2Cl3N3O3
• Molecular Weight: 732.64 g/mol
• Exact Mass: 728.86
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
• InChI: InChI=1S/C30H16Br2Cl3N3O3/c31-19-6-8-26-18(11-19)12-27(41-26)29-37-25-4-2-1-3-21(25)30(39)38(29)36-14-16-9-22(32)28(24(35)10-16)40-15-17-5-7-20(33)13-23(17)34/h1-14H,15H2
• InChIKey: HJVBBHIVOGCKKY-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.64
LogP ≤ 5	9.76
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-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126299404) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1.

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

The InChIKey is HJVBBHIVOGCKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Br2Cl3N3O3/c31-19-6-8-26-18(11-19)12-27(41-26)29-37-25-4-2-1-3-21(25)30(39)38(29)36-14-16-9-22(32)28(24(35)10-16)40-15-17-5-7-20(33)13-23(17)34/h1-14H,15H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 732.64 g/mol, XLogP of 9.76, 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-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).