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

C35H30BrN5O5 — CID 126300378

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126300378) has the molecular formula C35H30BrN5O5 and a molecular weight of 680.56 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126300378
• Molecular Formula: C35H30BrN5O5
• Molecular Weight: 680.56 g/mol
• Exact Mass: 679.14
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C35H30BrN5O5/c1-22-17-25(23(2)40(22)27-8-10-28(11-9-27)45-21-33(42)39-13-15-44-16-14-39)20-37-41-34(38-30-6-4-3-5-29(30)35(41)43)32-19-24-18-26(36)7-12-31(24)46-32/h3-12,17-20H,13-16,21H2,1-2H3
• InChIKey: ALGOZHJKEDOFPY-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 104.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.56
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126300378) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1.

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

The InChIKey is ALGOZHJKEDOFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrN5O5/c1-22-17-25(23(2)40(22)27-8-10-28(11-9-27)45-21-33(42)39-13-15-44-16-14-39)20-37-41-34(38-30-6-4-3-5-29(30)35(41)43)32-19-24-18-26(36)7-12-31(24)46-32/h3-12,17-20H,13-16,21H2,1-2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 680.56 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126300378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).