propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate

C23H23BrN4O6 — CID 126285697

About propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate

propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate (PubChem CID 126285697) has the molecular formula C23H23BrN4O6 and a molecular weight of 531.36 g/mol. Its IUPAC name is propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
• PubChem CID: 126285697
• Molecular Formula: C23H23BrN4O6
• Molecular Weight: 531.36 g/mol
• Exact Mass: 530.08
• IUPAC Name: propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
• SMILES: CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C23H23BrN4O6/c1-13(2)22-26-19-7-5-16(24)10-18(19)23(30)27(22)25-11-15-9-17(28(31)32)6-8-20(15)33-12-21(29)34-14(3)4/h5-11,13-14H,12H2,1-4H3
• InChIKey: IYQYQHAWAVXDGS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.36
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate (CID 126285697) is propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate is CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O.

What is the InChIKey of propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?

The InChIKey is IYQYQHAWAVXDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O6/c1-13(2)22-26-19-7-5-16(24)10-18(19)23(30)27(22)25-11-15-9-17(28(31)32)6-8-20(15)33-12-21(29)34-14(3)4/h5-11,13-14H,12H2,1-4H3.

What are the key properties of propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate?

propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate has a molecular weight of 531.36 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate is sourced from PubChem (CID 126285697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).