2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

C28H26BrFN4O4 — CID 126329555

About 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126329555) has the molecular formula C28H26BrFN4O4 and a molecular weight of 581.44 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126329555
• Molecular Formula: C28H26BrFN4O4
• Molecular Weight: 581.44 g/mol
• Exact Mass: 580.11
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c(OCC)c1
• InChI: InChI=1S/C28H26BrFN4O4/c1-3-7-26-32-22-12-11-19(29)15-20(22)28(36)34(26)31-16-18-10-13-24(25(14-18)37-4-2)38-17-27(35)33-23-9-6-5-8-21(23)30/h5-6,8-16H,3-4,7,17H2,1-2H3,(H,33,35)
• InChIKey: OAIAXOYBCFDLQS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.44
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126329555) is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2F)c(OCC)c1.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is OAIAXOYBCFDLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN4O4/c1-3-7-26-32-22-12-11-19(29)15-20(22)28(36)34(26)31-16-18-10-13-24(25(14-18)37-4-2)38-17-27(35)33-23-9-6-5-8-21(23)30/h5-6,8-16H,3-4,7,17H2,1-2H3,(H,33,35).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 581.44 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126329555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).