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

C32H23N5O9 — CID 126302988

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126302988) has the molecular formula C32H23N5O9 and a molecular weight of 621.56 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126302988
• Molecular Formula: C32H23N5O9
• Molecular Weight: 621.56 g/mol
• Exact Mass: 621.15
• IUPAC Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H23N5O9/c1-43-26-8-5-9-27-23(26)16-29(46-27)31-34-24-7-4-3-6-22(24)32(38)35(31)33-17-20-14-25(37(41)42)30(28(15-20)44-2)45-18-19-10-12-21(13-11-19)36(39)40/h3-17H,18H2,1-2H3
• InChIKey: RRINEMMQJSHYOI-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 174.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.56
LogP ≤ 5	6.10
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 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126302988) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RRINEMMQJSHYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O9/c1-43-26-8-5-9-27-23(26)16-29(46-27)31-34-24-7-4-3-6-22(24)32(38)35(31)33-17-20-14-25(37(41)42)30(28(15-20)44-2)45-18-19-10-12-21(13-11-19)36(39)40/h3-17H,18H2,1-2H3.

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 621.56 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).