2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

C28H24Br2Cl2N4O4 — CID 126285681

About 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126285681) has the molecular formula C28H24Br2Cl2N4O4 and a molecular weight of 711.24 g/mol. Its IUPAC name is 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126285681
• Molecular Formula: C28H24Br2Cl2N4O4
• Molecular Weight: 711.24 g/mol
• Exact Mass: 707.95
• IUPAC Name: 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H24Br2Cl2N4O4/c1-4-39-22-11-16(13-33-36-27(15(2)3)35-21-10-5-17(29)12-20(21)28(36)38)24(30)25(32)26(22)40-14-23(37)34-19-8-6-18(31)7-9-19/h5-13,15H,4,14H2,1-3H3,(H,34,37)
• InChIKey: HZJPTMLSJAXJPT-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.24
LogP ≤ 5	7.65
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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126285681) is 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is HZJPTMLSJAXJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2Cl2N4O4/c1-4-39-22-11-16(13-33-36-27(15(2)3)35-21-10-5-17(29)12-20(21)28(36)38)24(30)25(32)26(22)40-14-23(37)34-19-8-6-18(31)7-9-19/h5-13,15H,4,14H2,1-3H3,(H,34,37).

What are the key properties of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 711.24 g/mol, XLogP of 7.65, 9 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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126285681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).