(2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid

C22H20Br2N4O6 — CID 126322729

About (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid

(2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid (PubChem CID 126322729) has the molecular formula C22H20Br2N4O6 and a molecular weight of 596.23 g/mol. Its IUPAC name is (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
• PubChem CID: 126322729
• Molecular Formula: C22H20Br2N4O6
• Molecular Weight: 596.23 g/mol
• Exact Mass: 593.97
• IUPAC Name: (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H20Br2N4O6/c1-3-4-5-19-26-17-7-6-14(23)10-15(17)21(29)27(19)25-11-13-8-16(24)20(18(9-13)28(32)33)34-12(2)22(30)31/h6-12H,3-5H2,1-2H3,(H,30,31)/t12-/m1/s1
• InChIKey: ZOZNETDWALNJFN-GFCCVEGCSA-N
• XLogP: 4.91
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.23
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid (CID 126322729) is (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1.

What is the InChIKey of (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?

The InChIKey is ZOZNETDWALNJFN-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20Br2N4O6/c1-3-4-5-19-26-17-7-6-14(23)10-15(17)21(29)27(19)25-11-13-8-16(24)20(18(9-13)28(32)33)34-12(2)22(30)31/h6-12H,3-5H2,1-2H3,(H,30,31)/t12-/m1/s1.

What are the key properties of (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid?

(2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 596.23 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126322729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).