(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid

C28H22BrN3O6 — CID 126285263

About (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid

(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 126285263) has the molecular formula C28H22BrN3O6 and a molecular weight of 576.40 g/mol. Its IUPAC name is (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 126285263
• Molecular Formula: C28H22BrN3O6
• Molecular Weight: 576.40 g/mol
• Exact Mass: 575.07
• IUPAC Name: (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O
• InChI: InChI=1S/C28H22BrN3O6/c1-3-36-24-12-17(8-10-23(24)37-16(2)28(34)35)15-30-32-26(31-21-7-5-4-6-20(21)27(32)33)25-14-18-13-19(29)9-11-22(18)38-25/h4-16H,3H2,1-2H3,(H,34,35)/t16-/m1/s1
• InChIKey: GRPHZNAONPJPJX-MRXNPFEDSA-N
• XLogP: 5.70
• TPSA: 116.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.40
LogP ≤ 5	5.70
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 (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid (CID 126285263) is (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid?

The InChIKey is GRPHZNAONPJPJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H22BrN3O6/c1-3-36-24-12-17(8-10-23(24)37-16(2)28(34)35)15-30-32-26(31-21-7-5-4-6-20(21)27(32)33)25-14-18-13-19(29)9-11-22(18)38-25/h4-16H,3H2,1-2H3,(H,34,35)/t16-/m1/s1.

What are the key properties of (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid?

(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 576.40 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126285263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).