methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate

C29H23Br2N3O6 — CID 126288672

About methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate

methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate (PubChem CID 126288672) has the molecular formula C29H23Br2N3O6 and a molecular weight of 669.33 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
• PubChem CID: 126288672
• Molecular Formula: C29H23Br2N3O6
• Molecular Weight: 669.33 g/mol
• Exact Mass: 667.00
• IUPAC Name: methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)OC
• InChI: InChI=1S/C29H23Br2N3O6/c1-4-38-24-12-17(11-21(31)26(24)39-16(2)29(36)37-3)15-32-34-27(33-22-8-6-5-7-20(22)28(34)35)25-14-18-13-19(30)9-10-23(18)40-25/h5-16H,4H2,1-3H3/t16-/m0/s1
• InChIKey: OXBNSEZCZGKDEL-INIZCTEOSA-N
• XLogP: 6.56
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.33
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate (CID 126288672) is methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)c1O[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

The InChIKey is OXBNSEZCZGKDEL-INIZCTEOSA-N. The full InChI is InChI=1S/C29H23Br2N3O6/c1-4-38-24-12-17(11-21(31)26(24)39-16(2)29(36)37-3)15-32-34-27(33-22-8-6-5-7-20(22)28(34)35)25-14-18-13-19(30)9-10-23(18)40-25/h5-16H,4H2,1-3H3/t16-/m0/s1.

What are the key properties of methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate?

methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate has a molecular weight of 669.33 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-bromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126288672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).