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

C31H21BrN4O5 — CID 126296057

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126296057) has the molecular formula C31H21BrN4O5 and a molecular weight of 609.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126296057
• Molecular Formula: C31H21BrN4O5
• Molecular Weight: 609.44 g/mol
• Exact Mass: 608.07
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(COc2c(Br)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C31H21BrN4O5/c1-19-7-6-8-20(13-19)18-40-29-24(32)14-21(15-26(29)36(38)39)17-33-35-30(28-16-22-9-2-5-12-27(22)41-28)34-25-11-4-3-10-23(25)31(35)37/h2-17H,18H2,1H3
• InChIKey: IWULZWAWBBMECJ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.44
LogP ≤ 5	7.25
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-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126296057) is 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is Cc1cccc(COc2c(Br)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1.

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

The InChIKey is IWULZWAWBBMECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN4O5/c1-19-7-6-8-20(13-19)18-40-29-24(32)14-21(15-26(29)36(38)39)17-33-35-30(28-16-22-9-2-5-12-27(22)41-28)34-25-11-4-3-10-23(25)31(35)37/h2-17H,18H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 609.44 g/mol, XLogP of 7.25, 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-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).