(2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid

C28H20Br3N3O6 — CID 126286665

About (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid

(2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid (PubChem CID 126286665) has the molecular formula C28H20Br3N3O6 and a molecular weight of 734.20 g/mol. Its IUPAC name is (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid
• PubChem CID: 126286665
• Molecular Formula: C28H20Br3N3O6
• Molecular Weight: 734.20 g/mol
• Exact Mass: 730.89
• IUPAC Name: (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C28H20Br3N3O6/c1-3-38-21-12-16(23(30)24(31)25(21)39-14(2)28(36)37)13-32-34-26(33-19-7-5-4-6-18(19)27(34)35)22-11-15-10-17(29)8-9-20(15)40-22/h4-14H,3H2,1-2H3,(H,36,37)/t14-/m1/s1
• InChIKey: KFSLYWTVJKPDFR-CQSZACIVSA-N
• XLogP: 7.23
• TPSA: 116.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.20
LogP ≤ 5	7.23
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-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid (CID 126286665) is (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The InChIKey is KFSLYWTVJKPDFR-CQSZACIVSA-N. The full InChI is InChI=1S/C28H20Br3N3O6/c1-3-38-21-12-16(23(30)24(31)25(21)39-14(2)28(36)37)13-32-34-26(33-19-7-5-4-6-18(19)27(34)35)22-11-15-10-17(29)8-9-20(15)40-22/h4-14H,3H2,1-2H3,(H,36,37)/t14-/m1/s1.

What are the key properties of (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid?

(2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid has a molecular weight of 734.20 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126286665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).