methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate

C22H20BrCl2N3O4 — CID 126316306

About methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate

methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate (PubChem CID 126316306) has the molecular formula C22H20BrCl2N3O4 and a molecular weight of 541.23 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
• PubChem CID: 126316306
• Molecular Formula: C22H20BrCl2N3O4
• Molecular Weight: 541.23 g/mol
• Exact Mass: 539.00
• IUPAC Name: methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(Cl)c1
• InChI: InChI=1S/C22H20BrCl2N3O4/c1-4-5-19-27-18-7-6-14(23)10-15(18)21(29)28(19)26-11-13-8-16(24)20(17(25)9-13)32-12(2)22(30)31-3/h6-12H,4-5H2,1-3H3/t12-/m1/s1
• InChIKey: REHMPNLRQKMILS-GFCCVEGCSA-N
• XLogP: 5.24
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.23
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
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 methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate (CID 126316306) is methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate.

What is the SMILES notation for methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OC)c(Cl)c1.

What is the InChIKey of methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

The InChIKey is REHMPNLRQKMILS-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20BrCl2N3O4/c1-4-5-19-27-18-7-6-14(23)10-15(18)21(29)28(19)26-11-13-8-16(24)20(17(25)9-13)32-12(2)22(30)31-3/h6-12H,4-5H2,1-3H3/t12-/m1/s1.

What are the key properties of methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate has a molecular weight of 541.23 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate is sourced from PubChem (CID 126316306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).