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

C30H17BrCl2N4O5 — CID 126296293

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

2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126296293) has the molecular formula C30H17BrCl2N4O5 and a molecular weight of 664.30 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126296293
• Molecular Formula: C30H17BrCl2N4O5
• Molecular Weight: 664.30 g/mol
• Exact Mass: 661.98
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H17BrCl2N4O5/c31-20-11-19(28(25(13-20)37(39)40)41-16-18-9-10-21(32)14-23(18)33)15-34-36-29(27-12-17-5-1-4-8-26(17)42-27)35-24-7-3-2-6-22(24)30(36)38/h1-15H,16H2
• InChIKey: KFLUXXOODVWZEB-UHFFFAOYSA-N
• XLogP: 8.25
• 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	664.30
LogP ≤ 5	8.25
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-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126296293) is 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is KFLUXXOODVWZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17BrCl2N4O5/c31-20-11-19(28(25(13-20)37(39)40)41-16-18-9-10-21(32)14-23(18)33)15-34-36-29(27-12-17-5-1-4-8-26(17)42-27)35-24-7-3-2-6-22(24)30(36)38/h1-15H,16H2.

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

2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 664.30 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).