(2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid

C23H22Br2ClN3O5 — CID 126329759

About (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid

(2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid (PubChem CID 126329759) has the molecular formula C23H22Br2ClN3O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
• PubChem CID: 126329759
• Molecular Formula: C23H22Br2ClN3O5
• Molecular Weight: 615.71 g/mol
• Exact Mass: 612.96
• IUPAC Name: (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)O)c(Cl)c1Br
• InChI: InChI=1S/C23H22Br2ClN3O5/c1-4-6-18-28-16-8-7-14(24)10-15(16)22(30)29(18)27-11-13-9-17(33-5-2)21(20(26)19(13)25)34-12(3)23(31)32/h7-12H,4-6H2,1-3H3,(H,31,32)/t12-/m0/s1
• InChIKey: OPWPHDUOYPMZHB-LBPRGKRZSA-N
• XLogP: 5.66
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.66
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 (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid (CID 126329759) is (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?

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

What is the InChIKey of (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?

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

What are the key properties of (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?

(2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid has a molecular weight of 615.71 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126329759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).