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

C31H21FN4O6 — CID 126300454

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

3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126300454) has the molecular formula C31H21FN4O6 and a molecular weight of 564.53 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126300454
• Molecular Formula: C31H21FN4O6
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.14
• IUPAC Name: 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCc3ccc(F)cc3)cc12
• InChI: InChI=1S/C31H21FN4O6/c1-40-26-10-5-11-27-23(26)16-28(42-27)30-34-24-8-3-2-7-22(24)31(37)35(30)33-17-20-6-4-9-25(36(38)39)29(20)41-18-19-12-14-21(32)15-13-19/h2-17H,18H2,1H3
• InChIKey: ODUZFOQIQBYZQK-UHFFFAOYSA-N
• XLogP: 6.33
• 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	564.53
LogP ≤ 5	6.33
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 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126300454) is 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCc3ccc(F)cc3)cc12.

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

The InChIKey is ODUZFOQIQBYZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN4O6/c1-40-26-10-5-11-27-23(26)16-28(42-27)30-34-24-8-3-2-7-22(24)31(37)35(30)33-17-20-6-4-9-25(36(38)39)29(20)41-18-19-12-14-21(32)15-13-19/h2-17H,18H2,1H3.

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

3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 564.53 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126300454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).