(2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid

C26H16BrCl2N3O5 — CID 126299456

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

(2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid (PubChem CID 126299456) has the molecular formula C26H16BrCl2N3O5 and a molecular weight of 601.24 g/mol. Its IUPAC name is (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid
• PubChem CID: 126299456
• Molecular Formula: C26H16BrCl2N3O5
• Molecular Weight: 601.24 g/mol
• Exact Mass: 598.97
• IUPAC Name: (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid
• SMILES: C[C@H](Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl)C(=O)O
• InChI: InChI=1S/C26H16BrCl2N3O5/c1-13(26(34)35)36-23-18(28)8-14(9-19(23)29)12-30-32-24(31-20-5-3-2-4-17(20)25(32)33)22-11-15-10-16(27)6-7-21(15)37-22/h2-13H,1H3,(H,34,35)/t13-/m0/s1
• InChIKey: XUECBYLGTMCFMI-ZDUSSCGKSA-N
• XLogP: 6.61
• TPSA: 106.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.24
LogP ≤ 5	6.61
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 (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid (CID 126299456) is (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid is C[C@H](Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl)C(=O)O.

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

The InChIKey is XUECBYLGTMCFMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H16BrCl2N3O5/c1-13(26(34)35)36-23-18(28)8-14(9-19(23)29)12-30-32-24(31-20-5-3-2-4-17(20)25(32)33)22-11-15-10-16(27)6-7-21(15)37-22/h2-13H,1H3,(H,34,35)/t13-/m0/s1.

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

(2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid has a molecular weight of 601.24 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]propanoic acid is sourced from PubChem (CID 126299456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).