N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide

C29H20ClN5O5 — CID 126413040

About N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide

N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide (PubChem CID 126413040) has the molecular formula C29H20ClN5O5 and a molecular weight of 553.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
• PubChem CID: 126413040
• Molecular Formula: C29H20ClN5O5
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.12
• IUPAC Name: N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H20ClN5O5/c30-21-10-12-22(13-11-21)32-27(36)18-40-26-15-14-23(35(38)39)16-20(26)17-31-34-28(19-6-2-1-3-7-19)33-25-9-5-4-8-24(25)29(34)37/h1-17H,18H2,(H,32,36)
• InChIKey: ZBBPKXKKLYASBR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide (CID 126413040) is N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1.

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

The InChIKey is ZBBPKXKKLYASBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O5/c30-21-10-12-22(13-11-21)32-27(36)18-40-26-15-14-23(35(38)39)16-20(26)17-31-34-28(19-6-2-1-3-7-19)33-25-9-5-4-8-24(25)29(34)37/h1-17H,18H2,(H,32,36).

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

N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide has a molecular weight of 553.96 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126413040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).