2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

C28H24Br2ClFN4O4 — CID 126327068

About 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126327068) has the molecular formula C28H24Br2ClFN4O4 and a molecular weight of 694.78 g/mol. Its IUPAC name is 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126327068
• Molecular Formula: C28H24Br2ClFN4O4
• Molecular Weight: 694.78 g/mol
• Exact Mass: 691.98
• IUPAC Name: 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccccc2F)c(Cl)c1Br
• InChI: InChI=1S/C28H24Br2ClFN4O4/c1-3-4-9-23-34-20-11-10-17(29)13-18(20)28(38)36(23)33-14-16-12-22(39-2)27(26(31)25(16)30)40-15-24(37)35-21-8-6-5-7-19(21)32/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,35,37)
• InChIKey: DMHKVGKWISKUEQ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	6.96
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-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126327068) is 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)Nc2ccccc2F)c(Cl)c1Br.

What is the InChIKey of 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is DMHKVGKWISKUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2ClFN4O4/c1-3-4-9-23-34-20-11-10-17(29)13-18(20)28(38)36(23)33-14-16-12-22(39-2)27(26(31)25(16)30)40-15-24(37)35-21-8-6-5-7-19(21)32/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,35,37).

What are the key properties of 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 694.78 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126327068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).