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

C28H15ClN6O7 — CID 126306700

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

2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126306700) has the molecular formula C28H15ClN6O7 and a molecular weight of 582.92 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126306700
• Molecular Formula: C28H15ClN6O7
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.07
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C28H15ClN6O7/c29-18-11-17(26(22(13-18)35(39)40)42-25-10-9-19(15-30-25)34(37)38)14-31-33-27(24-12-16-5-1-4-8-23(16)41-24)32-21-7-3-2-6-20(21)28(33)36/h1-15H
• InChIKey: ZQFMNLAFKNAQNO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 168.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126306700) is 2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is ZQFMNLAFKNAQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClN6O7/c29-18-11-17(26(22(13-18)35(39)40)42-25-10-9-19(15-30-25)34(37)38)14-31-33-27(24-12-16-5-1-4-8-23(16)41-24)32-21-7-3-2-6-20(21)28(33)36/h1-15H.

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

2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 582.92 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126306700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).