3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C31H20BrN3O5 — CID 126289877

About 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126289877) has the molecular formula C31H20BrN3O5 and a molecular weight of 594.42 g/mol. Its IUPAC name is 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126289877
• Molecular Formula: C31H20BrN3O5
• Molecular Weight: 594.42 g/mol
• Exact Mass: 593.06
• IUPAC Name: 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(COc2ccccc2C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C31H20BrN3O5/c32-23-12-13-27-22(15-23)16-28(40-27)29-34-25-10-3-2-9-24(25)30(36)35(29)33-17-21-7-1-4-11-26(21)39-18-19-6-5-8-20(14-19)31(37)38/h1-17H,18H2,(H,37,38)
• InChIKey: SRONDKBPURRYHZ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 106.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126289877) is 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccccc2C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1.

What is the InChIKey of 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The InChIKey is SRONDKBPURRYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrN3O5/c32-23-12-13-27-22(15-23)16-28(40-27)29-34-25-10-3-2-9-24(25)30(36)35(29)33-17-21-7-1-4-11-26(21)39-18-19-6-5-8-20(14-19)31(37)38/h1-17H,18H2,(H,37,38).

What are the key properties of 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 594.42 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126289877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).