methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate

C23H22Br2ClN3O5 — CID 126329407

About methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate

methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (PubChem CID 126329407) has the molecular formula C23H22Br2ClN3O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• PubChem CID: 126329407
• Molecular Formula: C23H22Br2ClN3O5
• Molecular Weight: 615.71 g/mol
• Exact Mass: 612.96
• IUPAC Name: methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(Cl)c1Br
• InChI: InChI=1S/C23H22Br2ClN3O5/c1-5-6-18-28-16-8-7-14(24)10-15(16)22(30)29(18)27-11-13-9-17(32-3)21(20(26)19(13)25)34-12(2)23(31)33-4/h7-12H,5-6H2,1-4H3/t12-/m0/s1
• InChIKey: NATFPDGWTGZOGY-LBPRGKRZSA-N
• XLogP: 5.36
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (CID 126329407) is methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(Cl)c1Br.

What is the InChIKey of methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

The InChIKey is NATFPDGWTGZOGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22Br2ClN3O5/c1-5-6-18-28-16-8-7-14(24)10-15(16)22(30)29(18)27-11-13-9-17(32-3)21(20(26)19(13)25)34-12(2)23(31)33-4/h7-12H,5-6H2,1-4H3/t12-/m0/s1.

What are the key properties of methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate has a molecular weight of 615.71 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126329407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).