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

C29H21Br3N4O5 — CID 126311271

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126311271) has the molecular formula C29H21Br3N4O5 and a molecular weight of 745.22 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126311271
• Molecular Formula: C29H21Br3N4O5
• Molecular Weight: 745.22 g/mol
• Exact Mass: 741.91
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=C(COc1c(Br)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Br)N1CCOCC1
• InChI: InChI=1S/C29H21Br3N4O5/c30-19-5-6-24-18(13-19)14-25(41-24)28-34-23-4-2-1-3-20(23)29(38)36(28)33-15-17-11-21(31)27(22(32)12-17)40-16-26(37)35-7-9-39-10-8-35/h1-6,11-15H,7-10,16H2
• InChIKey: LRVYYHZLXPTCPR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 99.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.22
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126311271) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is O=C(COc1c(Br)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Br)N1CCOCC1.

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

The InChIKey is LRVYYHZLXPTCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Br3N4O5/c30-19-5-6-24-18(13-19)14-25(41-24)28-34-23-4-2-1-3-20(23)29(38)36(28)33-15-17-11-21(31)27(22(32)12-17)40-16-26(37)35-7-9-39-10-8-35/h1-6,11-15H,7-10,16H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 745.22 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3,5-dibromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).