propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

C24H25Br2N3O4 — CID 126298328

About propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126298328) has the molecular formula C24H25Br2N3O4 and a molecular weight of 579.29 g/mol. Its IUPAC name is propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
• PubChem CID: 126298328
• Molecular Formula: C24H25Br2N3O4
• Molecular Weight: 579.29 g/mol
• Exact Mass: 577.02
• IUPAC Name: propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
• SMILES: CC(C)OC(=O)COc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C24H25Br2N3O4/c1-14(2)33-21(30)13-32-20-9-7-16(25)10-15(20)12-27-29-22(31)18-11-17(26)6-8-19(18)28-23(29)24(3,4)5/h6-12,14H,13H2,1-5H3
• InChIKey: CTHLVAKSSHOEFV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.29
LogP ≤ 5	5.43
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 propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126298328) is propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O.

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

The InChIKey is CTHLVAKSSHOEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2N3O4/c1-14(2)33-21(30)13-32-20-9-7-16(25)10-15(20)12-27-29-22(31)18-11-17(26)6-8-19(18)28-23(29)24(3,4)5/h6-12,14H,13H2,1-5H3.

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

propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 579.29 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126298328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).