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

C31H20ClN5O8 — CID 126297217

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126297217) has the molecular formula C31H20ClN5O8 and a molecular weight of 625.98 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126297217
• Molecular Formula: C31H20ClN5O8
• Molecular Weight: 625.98 g/mol
• Exact Mass: 625.10
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H20ClN5O8/c1-43-27-13-19(12-25(37(41)42)29(27)44-17-18-5-4-6-22(11-18)36(39)40)16-33-35-30(34-24-8-3-2-7-23(24)31(35)38)28-15-20-14-21(32)9-10-26(20)45-28/h2-16H,17H2,1H3
• InChIKey: WELNHBMTZLNJRJ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 165.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.98
LogP ≤ 5	6.75
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-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126297217) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is WELNHBMTZLNJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN5O8/c1-43-27-13-19(12-25(37(41)42)29(27)44-17-18-5-4-6-22(11-18)36(39)40)16-33-35-30(34-24-8-3-2-7-23(24)31(35)38)28-15-20-14-21(32)9-10-26(20)45-28/h2-16H,17H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 625.98 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).