(2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid

C23H22Br3N3O5 — CID 126291434

About (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid

(2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (PubChem CID 126291434) has the molecular formula C23H22Br3N3O5 and a molecular weight of 660.16 g/mol. Its IUPAC name is (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
• PubChem CID: 126291434
• Molecular Formula: C23H22Br3N3O5
• Molecular Weight: 660.16 g/mol
• Exact Mass: 656.91
• IUPAC Name: (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C23H22Br3N3O5/c1-5-33-17-8-13(18(25)19(26)20(17)34-12(4)23(31)32)10-27-29-21(11(2)3)28-16-7-6-14(24)9-15(16)22(29)30/h6-12H,5H2,1-4H3,(H,31,32)/t12-/m1/s1
• InChIKey: SYIGUGAWJBZQCR-GFCCVEGCSA-N
• XLogP: 5.94
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.16
LogP ≤ 5	5.94
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 (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (CID 126291434) is (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

The InChIKey is SYIGUGAWJBZQCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22Br3N3O5/c1-5-33-17-8-13(18(25)19(26)20(17)34-12(4)23(31)32)10-27-29-21(11(2)3)28-16-7-6-14(24)9-15(16)22(29)30/h6-12H,5H2,1-4H3,(H,31,32)/t12-/m1/s1.

What are the key properties of (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid?

(2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid has a molecular weight of 660.16 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126291434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).