2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

C31H25N5O6 — CID 126408823

About 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126408823) has the molecular formula C31H25N5O6 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126408823
• Molecular Formula: C31H25N5O6
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.18
• IUPAC Name: 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C31H25N5O6/c1-2-41-27-18-21(17-26(36(39)40)29(27)42-20-28(37)33-23-13-7-4-8-14-23)19-32-35-30(22-11-5-3-6-12-22)34-25-16-10-9-15-24(25)31(35)38/h3-19H,2,20H2,1H3,(H,33,37)
• InChIKey: KQNLDUQDCYPPKA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (CID 126408823) is 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?

The InChIKey is KQNLDUQDCYPPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O6/c1-2-41-27-18-21(17-26(36(39)40)29(27)42-20-28(37)33-23-13-7-4-8-14-23)19-32-35-30(22-11-5-3-6-12-22)34-25-16-10-9-15-24(25)31(35)38/h3-19H,2,20H2,1H3,(H,33,37).

What are the key properties of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?

2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 563.57 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126408823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).