2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

C31H26BrN5O8 — CID 126307104

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126307104) has the molecular formula C31H26BrN5O8 and a molecular weight of 676.48 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126307104
• Molecular Formula: C31H26BrN5O8
• Molecular Weight: 676.48 g/mol
• Exact Mass: 675.10
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C31H26BrN5O8/c1-2-43-26-14-19(13-24(37(40)41)29(26)44-18-28(38)35-9-11-42-12-10-35)17-33-36-30(34-23-6-4-3-5-22(23)31(36)39)27-16-20-15-21(32)7-8-25(20)45-27/h3-8,13-17H,2,9-12,18H2,1H3
• InChIKey: YZLAEWXCCIYSSP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 151.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.48
LogP ≤ 5	5.00
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-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126307104) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is YZLAEWXCCIYSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN5O8/c1-2-43-26-14-19(13-24(37(40)41)29(26)44-18-28(38)35-9-11-42-12-10-35)17-33-36-30(34-23-6-4-3-5-22(23)31(36)39)27-16-20-15-21(32)7-8-25(20)45-27/h3-8,13-17H,2,9-12,18H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 676.48 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).