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

C31H27BrN4O6 — CID 126295632

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126295632) has the molecular formula C31H27BrN4O6 and a molecular weight of 631.48 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126295632
• Molecular Formula: C31H27BrN4O6
• Molecular Weight: 631.48 g/mol
• Exact Mass: 630.11
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C31H27BrN4O6/c1-2-40-26-16-20(15-23(32)29(26)41-19-28(37)35-11-13-39-14-12-35)18-33-36-30(27-17-21-7-3-6-10-25(21)42-27)34-24-9-5-4-8-22(24)31(36)38/h3-10,15-18H,2,11-14,19H2,1H3
• InChIKey: GNVBQLXLTFNSCT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126295632) is 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1.

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

The InChIKey is GNVBQLXLTFNSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN4O6/c1-2-40-26-16-20(15-23(32)29(26)41-19-28(37)35-11-13-39-14-12-35)18-33-36-30(27-17-21-7-3-6-10-25(21)42-27)34-24-9-5-4-8-22(24)31(36)38/h3-10,15-18H,2,11-14,19H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 631.48 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).