ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate

C26H22BrN3O5 — CID 126410101

About ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate

ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126410101) has the molecular formula C26H22BrN3O5 and a molecular weight of 536.38 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
• PubChem CID: 126410101
• Molecular Formula: C26H22BrN3O5
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.07
• IUPAC Name: ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C26H22BrN3O5/c1-3-34-23(31)16-35-24-20(27)13-17(14-22(24)33-2)15-28-30-25(18-9-5-4-6-10-18)29-21-12-8-7-11-19(21)26(30)32/h4-15H,3,16H2,1-2H3
• InChIKey: UZXBCMXNTLTNOV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126410101) is ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC.

What is the InChIKey of ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The InChIKey is UZXBCMXNTLTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O5/c1-3-34-23(31)16-35-24-20(27)13-17(14-22(24)33-2)15-28-30-25(18-9-5-4-6-10-18)29-21-12-8-7-11-19(21)26(30)32/h4-15H,3,16H2,1-2H3.

What are the key properties of ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate?

ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 536.38 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126410101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).