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

C34H26N4O9 — CID 126313800

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126313800) has the molecular formula C34H26N4O9 and a molecular weight of 634.60 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126313800
• Molecular Formula: C34H26N4O9
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.17
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H26N4O9/c1-3-43-30-15-21(13-25(38(40)41)32(30)44-18-20-11-12-28-29(14-20)46-19-45-28)17-35-37-33(36-24-8-5-4-7-22(24)34(37)39)31-16-23-26(42-2)9-6-10-27(23)47-31/h4-17H,3,18-19H2,1-2H3
• InChIKey: UJRIWHCSMSZFTH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 149.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	6.32
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-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126313800) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is UJRIWHCSMSZFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O9/c1-3-43-30-15-21(13-25(38(40)41)32(30)44-18-20-11-12-28-29(14-20)46-19-45-28)17-35-37-33(36-24-8-5-4-7-22(24)34(37)39)31-16-23-26(42-2)9-6-10-27(23)47-31/h4-17H,3,18-19H2,1-2H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 634.60 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126313800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).