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

C31H22N4O6 — CID 126283789

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

2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126283789) has the molecular formula C31H22N4O6 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126283789
• Molecular Formula: C31H22N4O6
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H22N4O6/c1-39-27-15-7-10-22(29(27)40-19-20-8-6-11-23(16-20)35(37)38)18-32-34-30(28-17-21-9-2-5-14-26(21)41-28)33-25-13-4-3-12-24(25)31(34)36/h2-18H,19H2,1H3
• InChIKey: CDJLHIGAWKYSAA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	6.19
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-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126283789) is 2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is CDJLHIGAWKYSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O6/c1-39-27-15-7-10-22(29(27)40-19-20-8-6-11-23(16-20)35(37)38)18-32-34-30(28-17-21-9-2-5-14-26(21)41-28)33-25-13-4-3-12-24(25)31(34)36/h2-18H,19H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 546.54 g/mol, XLogP of 6.19, 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-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126283789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).