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

C23H23BrClN3O5 — CID 126287580

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

methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate (PubChem CID 126287580) has the molecular formula C23H23BrClN3O5 and a molecular weight of 536.81 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
• PubChem CID: 126287580
• Molecular Formula: C23H23BrClN3O5
• Molecular Weight: 536.81 g/mol
• Exact Mass: 535.05
• IUPAC Name: methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC
• InChI: InChI=1S/C23H23BrClN3O5/c1-12(2)21-27-18-7-6-15(24)9-17(18)22(29)28(21)26-11-14-8-16(25)10-19(31-4)20(14)33-13(3)23(30)32-5/h6-13H,1-5H3/t13-/m0/s1
• InChIKey: DFPMJSPINNUFKQ-ZDUSSCGKSA-N
• XLogP: 4.77
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.81
LogP ≤ 5	4.77
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-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate (CID 126287580) is methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC.

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

The InChIKey is DFPMJSPINNUFKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23BrClN3O5/c1-12(2)21-27-18-7-6-15(24)9-17(18)22(29)28(21)26-11-14-8-16(25)10-19(31-4)20(14)33-13(3)23(30)32-5/h6-13H,1-5H3/t13-/m0/s1.

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

methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate has a molecular weight of 536.81 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126287580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).