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

C30H24BrN5O8 — CID 126301645

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126301645) has the molecular formula C30H24BrN5O8 and a molecular weight of 662.45 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-methoxy-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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126301645
• Molecular Formula: C30H24BrN5O8
• Molecular Weight: 662.45 g/mol
• Exact Mass: 661.08
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C30H24BrN5O8/c1-41-25-13-18(12-23(36(39)40)28(25)43-17-27(37)34-8-10-42-11-9-34)16-32-35-29(33-22-5-3-2-4-21(22)30(35)38)26-15-19-14-20(31)6-7-24(19)44-26/h2-7,12-16H,8-11,17H2,1H3
• InChIKey: FMBAVWXZLLIKTJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 151.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.45
LogP ≤ 5	4.61
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-methoxy-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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126301645) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-methoxy-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-methoxy-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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is COc1cc(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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is FMBAVWXZLLIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN5O8/c1-41-25-13-18(12-23(36(39)40)28(25)43-17-27(37)34-8-10-42-11-9-34)16-32-35-29(33-22-5-3-2-4-21(22)30(35)38)26-15-19-14-20(31)6-7-24(19)44-26/h2-7,12-16H,8-11,17H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 662.45 g/mol, XLogP of 4.61, 8 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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).