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

C33H31N3O6 — CID 126301842

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

ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (PubChem CID 126301842) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• PubChem CID: 126301842
• Molecular Formula: C33H31N3O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.22
• IUPAC Name: ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC
• InChI: InChI=1S/C33H31N3O6/c1-5-12-24-17-22(18-28(39-6-2)30(24)41-21(4)33(38)40-7-3)20-34-36-31(29-19-23-13-8-11-16-27(23)42-29)35-26-15-10-9-14-25(26)32(36)37/h5,8-11,13-21H,1,6-7,12H2,2-4H3/t21-/m0/s1
• InChIKey: OXOQCTADAKVISX-NRFANRHFSA-N
• XLogP: 6.15
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.15
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 (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (CID 126301842) is ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC.

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

The InChIKey is OXOQCTADAKVISX-NRFANRHFSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-5-12-24-17-22(18-28(39-6-2)30(24)41-21(4)33(38)40-7-3)20-34-36-31(29-19-23-13-8-11-16-27(23)42-29)35-26-15-10-9-14-25(26)32(36)37/h5,8-11,13-21H,1,6-7,12H2,2-4H3/t21-/m0/s1.

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

ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate has a molecular weight of 565.63 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126301842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).