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

C31H19BrN4O7 — CID 126314565

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126314565) has the molecular formula C31H19BrN4O7 and a molecular weight of 639.42 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126314565
• Molecular Formula: C31H19BrN4O7
• Molecular Weight: 639.42 g/mol
• Exact Mass: 638.04
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H19BrN4O7/c32-21-6-9-26-19(12-21)14-29(43-26)30-34-24-4-2-1-3-23(24)31(37)35(30)33-15-20-13-22(36(38)39)7-10-25(20)40-16-18-5-8-27-28(11-18)42-17-41-27/h1-15H,16-17H2
• InChIKey: YJBPNVICLIMAEC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 131.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.42
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one (CID 126314565) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc2c(c1)OCO2.

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

The InChIKey is YJBPNVICLIMAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrN4O7/c32-21-6-9-26-19(12-21)14-29(43-26)30-34-24-4-2-1-3-23(24)31(37)35(30)33-15-20-13-22(36(38)39)7-10-25(20)40-16-18-5-8-27-28(11-18)42-17-41-27/h1-15H,16-17H2.

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 639.42 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126314565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).