[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

C31H22N4O8 — CID 126152015

About [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126152015) has the molecular formula C31H22N4O8 and a molecular weight of 578.54 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126152015
• Molecular Formula: C31H22N4O8
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.14
• IUPAC Name: [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: CCOc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H22N4O8/c1-2-40-27-15-19(7-13-26(27)43-31(37)21-10-14-25-28(16-21)42-18-41-25)17-32-34-29(20-8-11-22(12-9-20)35(38)39)33-24-6-4-3-5-23(24)30(34)36/h3-17H,2,18H2,1H3
• InChIKey: ROXCFXLQRCTGQW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 144.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126152015) is [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCOc1cc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is ROXCFXLQRCTGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O8/c1-2-40-27-15-19(7-13-26(27)43-31(37)21-10-14-25-28(16-21)42-18-41-25)17-32-34-29(20-8-11-22(12-9-20)35(38)39)33-24-6-4-3-5-23(24)30(34)36/h3-17H,2,18H2,1H3.

What are the key properties of [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 578.54 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126152015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).