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

C22H20BrClN4O6 — CID 126301691

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

(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid (PubChem CID 126301691) has the molecular formula C22H20BrClN4O6 and a molecular weight of 551.78 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
• PubChem CID: 126301691
• Molecular Formula: C22H20BrClN4O6
• Molecular Weight: 551.78 g/mol
• Exact Mass: 550.03
• IUPAC Name: (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
• SMILES: C[C@@H](Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C22H20BrClN4O6/c1-11(20(30)31)34-18-15(24)7-12(8-17(18)28(32)33)10-25-27-19(29)14-9-13(23)5-6-16(14)26-21(27)22(2,3)4/h5-11H,1-4H3,(H,30,31)/t11-/m1/s1
• InChIKey: DWBZRTPGFMPKMR-LLVKDONJSA-N
• XLogP: 4.75
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	4.75
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-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid (CID 126301691) is (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid is C[C@@H](Oc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-])C(=O)O.

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

The InChIKey is DWBZRTPGFMPKMR-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20BrClN4O6/c1-11(20(30)31)34-18-15(24)7-12(8-17(18)28(32)33)10-25-27-19(29)14-9-13(23)5-6-16(14)26-21(27)22(2,3)4/h5-11H,1-4H3,(H,30,31)/t11-/m1/s1.

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

(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid has a molecular weight of 551.78 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126301691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).