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

C30H17Br3FN3O3 — CID 126298122

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298122) has the molecular formula C30H17Br3FN3O3 and a molecular weight of 726.19 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126298122
• Molecular Formula: C30H17Br3FN3O3
• Molecular Weight: 726.19 g/mol
• Exact Mass: 722.88
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1
• InChI: InChI=1S/C30H17Br3FN3O3/c31-20-7-10-26-19(13-20)14-27(40-26)29-36-25-4-2-1-3-22(25)30(38)37(29)35-15-18-11-23(32)28(24(33)12-18)39-16-17-5-8-21(34)9-6-17/h1-15H,16H2
• InChIKey: CLDDBRAMLWNOAR-UHFFFAOYSA-N
• XLogP: 8.70
• 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	726.19
LogP ≤ 5	8.70
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-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126298122) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1.

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

The InChIKey is CLDDBRAMLWNOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br3FN3O3/c31-20-7-10-26-19(13-20)14-27(40-26)29-36-25-4-2-1-3-22(25)30(38)37(29)35-15-18-11-23(32)28(24(33)12-18)39-16-17-5-8-21(34)9-6-17/h1-15H,16H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 726.19 g/mol, XLogP of 8.70, 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-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).