2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C30H22ClN5O5 — CID 126409680

About 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126409680) has the molecular formula C30H22ClN5O5 and a molecular weight of 567.99 g/mol. Its IUPAC name is 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126409680
• Molecular Formula: C30H22ClN5O5
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.13
• IUPAC Name: 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc(Cl)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C30H22ClN5O5/c1-19-11-13-23(14-12-19)33-27(37)18-41-28-21(15-22(31)16-26(28)36(39)40)17-32-35-29(20-7-3-2-4-8-20)34-25-10-6-5-9-24(25)30(35)38/h2-17H,18H2,1H3,(H,33,37)
• InChIKey: NTQLLXANCUGAHG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	5.83
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 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126409680) is 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)cc(Cl)cc2[N+](=O)[O-])cc1.

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

The InChIKey is NTQLLXANCUGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN5O5/c1-19-11-13-23(14-12-19)33-27(37)18-41-28-21(15-22(31)16-26(28)36(39)40)17-32-35-29(20-7-3-2-4-8-20)34-25-10-6-5-9-24(25)30(35)38/h2-17H,18H2,1H3,(H,33,37).

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

2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 567.99 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126409680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).