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

C22H21Br2N3O4 — CID 126292969

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

propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126292969) has the molecular formula C22H21Br2N3O4 and a molecular weight of 551.24 g/mol. Its IUPAC name is propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
• PubChem CID: 126292969
• Molecular Formula: C22H21Br2N3O4
• Molecular Weight: 551.24 g/mol
• Exact Mass: 548.99
• IUPAC Name: propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC(C)C
• InChI: InChI=1S/C22H21Br2N3O4/c1-4-20-26-18-7-5-16(24)10-17(18)22(29)27(20)25-11-14-9-15(23)6-8-19(14)30-12-21(28)31-13(2)3/h5-11,13H,4,12H2,1-3H3
• InChIKey: QUNHVNWJLHBPLB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.24
LogP ≤ 5	4.70
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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126292969) is propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC(C)C.

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

The InChIKey is QUNHVNWJLHBPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2N3O4/c1-4-20-26-18-7-5-16(24)10-17(18)22(29)27(20)25-11-14-9-15(23)6-8-19(14)30-12-21(28)31-13(2)3/h5-11,13H,4,12H2,1-3H3.

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

propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 551.24 g/mol, XLogP of 4.70, 7 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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126292969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).