ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate

C31H23N3O6 — CID 126311611

About ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate

ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126311611) has the molecular formula C31H23N3O6 and a molecular weight of 533.54 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
• PubChem CID: 126311611
• Molecular Formula: C31H23N3O6
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.16
• IUPAC Name: ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=Nn3c(-c4cc5c(OC)cccc5o4)nc4ccccc4c3=O)o2)cc1
• InChI: InChI=1S/C31H23N3O6/c1-3-38-31(36)20-13-11-19(12-14-20)25-16-15-21(39-25)18-32-34-29(33-24-8-5-4-7-22(24)30(34)35)28-17-23-26(37-2)9-6-10-27(23)40-28/h4-18H,3H2,1-2H3
• InChIKey: NIEBSFTWWCZCBA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 109.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	6.14
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 ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate (CID 126311611) is ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=Nn3c(-c4cc5c(OC)cccc5o4)nc4ccccc4c3=O)o2)cc1.

What is the InChIKey of ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

The InChIKey is NIEBSFTWWCZCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O6/c1-3-38-31(36)20-13-11-19(12-14-20)25-16-15-21(39-25)18-32-34-29(33-24-8-5-4-7-22(24)30(34)35)28-17-23-26(37-2)9-6-10-27(23)40-28/h4-18H,3H2,1-2H3.

What are the key properties of ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 533.54 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126311611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).