[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

C34H31N3O7 — CID 126151713

About [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate

[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126151713) has the molecular formula C34H31N3O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126151713
• Molecular Formula: C34H31N3O7
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.22
• IUPAC Name: [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C34H31N3O7/c1-6-43-28-17-22(13-16-27(28)44-34(39)24-18-29(40-3)31(42-5)30(19-24)41-4)20-35-37-32(23-14-11-21(2)12-15-23)36-26-10-8-7-9-25(26)33(37)38/h7-20H,6H2,1-5H3
• InChIKey: QCHOOTYJBMNEHR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 110.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126151713) is [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is QCHOOTYJBMNEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O7/c1-6-43-28-17-22(13-16-27(28)44-34(39)24-18-29(40-3)31(42-5)30(19-24)41-4)20-35-37-32(23-14-11-21(2)12-15-23)36-26-10-8-7-9-25(26)33(37)38/h7-20H,6H2,1-5H3.

What are the key properties of [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate?

[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 593.64 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126151713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).