2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

C30H17Br3N4O5 — CID 126312698

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126312698) has the molecular formula C30H17Br3N4O5 and a molecular weight of 753.20 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126312698
• Molecular Formula: C30H17Br3N4O5
• Molecular Weight: 753.20 g/mol
• Exact Mass: 749.87
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H17Br3N4O5/c31-20-7-5-17(6-8-20)16-41-28-19(12-22(33)14-25(28)37(39)40)15-34-36-29(35-24-4-2-1-3-23(24)30(36)38)27-13-18-11-21(32)9-10-26(18)42-27/h1-15H,16H2
• InChIKey: QTNCFBUZYHYWFM-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.20
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126312698) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1.

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

The InChIKey is QTNCFBUZYHYWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br3N4O5/c31-20-7-5-17(6-8-20)16-41-28-19(12-22(33)14-25(28)37(39)40)15-34-36-29(35-24-4-2-1-3-23(24)30(36)38)27-13-18-11-21(32)9-10-26(18)42-27/h1-15H,16H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 753.20 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126312698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).