ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

C33H30BrN3O6 — CID 126296380

About ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (PubChem CID 126296380) has the molecular formula C33H30BrN3O6 and a molecular weight of 644.52 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126296380
• Molecular Formula: C33H30BrN3O6
• Molecular Weight: 644.52 g/mol
• Exact Mass: 643.13
• IUPAC Name: ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC
• InChI: InChI=1S/C33H30BrN3O6/c1-5-10-22-15-21(16-28(40-6-2)30(22)42-20(4)33(39)41-7-3)19-35-37-31(36-26-12-9-8-11-25(26)32(37)38)29-18-23-17-24(34)13-14-27(23)43-29/h5,8-9,11-20H,1,6-7,10H2,2-4H3/t20-/m1/s1
• InChIKey: RLRRJYAQJMXYQX-HXUWFJFHSA-N
• XLogP: 6.91
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (CID 126296380) is ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC.

What is the InChIKey of ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The InChIKey is RLRRJYAQJMXYQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H30BrN3O6/c1-5-10-22-15-21(16-28(40-6-2)30(22)42-20(4)33(39)41-7-3)19-35-37-31(36-26-12-9-8-11-25(26)32(37)38)29-18-23-17-24(34)13-14-27(23)43-29/h5,8-9,11-20H,1,6-7,10H2,2-4H3/t20-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate has a molecular weight of 644.52 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126296380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).