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

C29H17ClN6O8 — CID 126296865

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

3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126296865) has the molecular formula C29H17ClN6O8 and a molecular weight of 612.94 g/mol. Its IUPAC name is 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126296865
• Molecular Formula: C29H17ClN6O8
• Molecular Weight: 612.94 g/mol
• Exact Mass: 612.08
• IUPAC Name: 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3Oc3ccc([N+](=O)[O-])cn3)cc12
• InChI: InChI=1S/C29H17ClN6O8/c1-42-23-7-4-8-24-20(23)13-25(43-24)28-33-21-6-3-2-5-19(21)29(37)34(28)32-14-16-11-17(30)12-22(36(40)41)27(16)44-26-10-9-18(15-31-26)35(38)39/h2-15H,1H3
• InChIKey: MWCAICGUYQZVAQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 178.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.94
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126296865) is 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3Oc3ccc([N+](=O)[O-])cn3)cc12.

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

The InChIKey is MWCAICGUYQZVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClN6O8/c1-42-23-7-4-8-24-20(23)13-25(43-24)28-33-21-6-3-2-5-19(21)29(37)34(28)32-14-16-11-17(30)12-22(36(40)41)27(16)44-26-10-9-18(15-31-26)35(38)39/h2-15H,1H3.

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

3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 612.94 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-3-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126296865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).