2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C28H17N5O5 — CID 126303465

About 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126303465) has the molecular formula C28H17N5O5 and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126303465
• Molecular Formula: C28H17N5O5
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.12
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1
• InChI: InChI=1S/C28H17N5O5/c34-28-22-9-2-3-10-23(22)31-27(25-15-19-7-1-4-11-24(19)38-25)32(28)30-16-18-6-5-8-21(14-18)37-26-13-12-20(17-29-26)33(35)36/h1-17H
• InChIKey: WAJHMFDLPKXZTE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 125.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	5.79
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-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126303465) is 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is WAJHMFDLPKXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5O5/c34-28-22-9-2-3-10-23(22)31-27(25-15-19-7-1-4-11-24(19)38-25)32(28)30-16-18-6-5-8-21(14-18)37-26-13-12-20(17-29-26)33(35)36/h1-17H.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[3-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 503.47 g/mol, XLogP of 5.79, 6 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-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).