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

C32H24N4O6 — CID 126284782

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

2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126284782) has the molecular formula C32H24N4O6 and a molecular weight of 560.57 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126284782
• Molecular Formula: C32H24N4O6
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
• InChI: InChI=1S/C32H24N4O6/c1-20-11-13-21(14-12-20)19-41-30-26(36(38)39)15-22(16-28(30)40-2)18-33-35-31(29-17-23-7-3-6-10-27(23)42-29)34-25-9-5-4-8-24(25)32(35)37/h3-18H,19H2,1-2H3
• InChIKey: FBPADJFPCUKKII-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126284782) is 2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.

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

The InChIKey is FBPADJFPCUKKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O6/c1-20-11-13-21(14-12-20)19-41-30-26(36(38)39)15-22(16-28(30)40-2)18-33-35-31(29-17-23-7-3-6-10-27(23)42-29)34-25-9-5-4-8-24(25)32(35)37/h3-18H,19H2,1-2H3.

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

2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 560.57 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126284782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).