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

C29H20ClFN4O3 — CID 126409511

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

2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126409511) has the molecular formula C29H20ClFN4O3 and a molecular weight of 526.96 g/mol. Its IUPAC name is 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126409511
• Molecular Formula: C29H20ClFN4O3
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.12
• IUPAC Name: 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1F
• InChI: InChI=1S/C29H20ClFN4O3/c30-22-16-19(14-15-26(22)38-18-27(36)33-25-13-7-5-11-23(25)31)17-32-35-28(20-8-2-1-3-9-20)34-24-12-6-4-10-21(24)29(35)37/h1-17H,18H2,(H,33,36)
• InChIKey: SLYKABOINZSQGO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126409511) is 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1F.

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

The InChIKey is SLYKABOINZSQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN4O3/c30-22-16-19(14-15-26(22)38-18-27(36)33-25-13-7-5-11-23(25)31)17-32-35-28(20-8-2-1-3-9-20)34-24-12-6-4-10-21(24)29(35)37/h1-17H,18H2,(H,33,36).

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

2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 526.96 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126409511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).