[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate

C33H27N3O5 — CID 126130438

About [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate

[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126130438) has the molecular formula C33H27N3O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126130438
• Molecular Formula: C33H27N3O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.20
• IUPAC Name: [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: CCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C33H27N3O5/c1-3-40-30-21-24(13-19-29(30)41-31(37)20-14-23-9-5-4-6-10-23)22-34-36-32(25-15-17-26(39-2)18-16-25)35-28-12-8-7-11-27(28)33(36)38/h4-22H,3H2,1-2H3/b20-14+,34-22?
• InChIKey: KHDBGDHLZXOTLK-WIAZJZEOSA-N
• XLogP: 5.97
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126130438) is [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate is CCOc1cc(C=Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

The InChIKey is KHDBGDHLZXOTLK-WIAZJZEOSA-N. The full InChI is InChI=1S/C33H27N3O5/c1-3-40-30-21-24(13-19-29(30)41-31(37)20-14-23-9-5-4-6-10-23)22-34-36-32(25-15-17-26(39-2)18-16-25)35-28-12-8-7-11-27(28)33(36)38/h4-22H,3H2,1-2H3/b20-14+,34-22?.

What are the key properties of [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate?

[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 545.60 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126130438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).