3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C32H22BrN3O6 — CID 126312970

About 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126312970) has the molecular formula C32H22BrN3O6 and a molecular weight of 624.45 g/mol. Its IUPAC name is 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126312970
• Molecular Formula: C32H22BrN3O6
• Molecular Weight: 624.45 g/mol
• Exact Mass: 623.07
• IUPAC Name: 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4cccc(C(=O)O)c4)c(Br)c3)cc12
• InChI: InChI=1S/C32H22BrN3O6/c1-40-26-10-5-11-27-23(26)16-29(42-27)30-35-25-9-3-2-8-22(25)31(37)36(30)34-17-19-12-13-28(24(33)15-19)41-18-20-6-4-7-21(14-20)32(38)39/h2-17H,18H2,1H3,(H,38,39)
• InChIKey: QEAMEGKYWKTMSZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 116.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.45
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
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 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126312970) is 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4cccc(C(=O)O)c4)c(Br)c3)cc12.

What is the InChIKey of 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The InChIKey is QEAMEGKYWKTMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN3O6/c1-40-26-10-5-11-27-23(26)16-29(42-27)30-35-25-9-3-2-8-22(25)31(37)36(30)34-17-19-12-13-28(24(33)15-19)41-18-20-6-4-7-21(14-20)32(38)39/h2-17H,18H2,1H3,(H,38,39).

What are the key properties of 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 624.45 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126312970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).