ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C24H26BrN3O4 — CID 126309781

About ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126309781) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
• PubChem CID: 126309781
• Molecular Formula: C24H26BrN3O4
• Molecular Weight: 500.39 g/mol
• Exact Mass: 499.11
• IUPAC Name: ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C24H26BrN3O4/c1-6-31-22(30)15(2)32-20-10-8-7-9-16(20)14-26-28-21(29)18-13-17(25)11-12-19(18)27-23(28)24(3,4)5/h7-15H,6H2,1-5H3/t15-/m1/s1
• InChIKey: HOVBWWSGZNRSIR-OAHLLOKOSA-N
• XLogP: 4.67
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
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 ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126309781) is ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O.

What is the InChIKey of ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?

The InChIKey is HOVBWWSGZNRSIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c1-6-31-22(30)15(2)32-20-10-8-7-9-16(20)14-26-28-21(29)18-13-17(25)11-12-19(18)27-23(28)24(3,4)5/h7-15H,6H2,1-5H3/t15-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?

ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 500.39 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126309781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).