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

C31H25N5O6 — CID 126299177

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126299177) has the molecular formula C31H25N5O6 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299177
• Molecular Formula: C31H25N5O6
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.18
• IUPAC Name: 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1C
• InChI: InChI=1S/C31H25N5O6/c1-18-14-20(19(2)34(18)25-13-12-21(36(38)39)15-28(25)41-4)17-32-35-30(33-24-9-6-5-8-22(24)31(35)37)29-16-23-26(40-3)10-7-11-27(23)42-29/h5-17H,1-4H3
• InChIKey: WJBYKGVLHXWJQM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 126.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126299177) is 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1C.

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

The InChIKey is WJBYKGVLHXWJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O6/c1-18-14-20(19(2)34(18)25-13-12-21(36(38)39)15-28(25)41-4)17-32-35-30(33-24-9-6-5-8-22(24)31(35)37)29-16-23-26(40-3)10-7-11-27(23)42-29/h5-17H,1-4H3.

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

2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 563.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).