propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

C28H22BrN3O5 — CID 126290901

About propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126290901) has the molecular formula C28H22BrN3O5 and a molecular weight of 560.40 g/mol. Its IUPAC name is propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126290901
• Molecular Formula: C28H22BrN3O5
• Molecular Weight: 560.40 g/mol
• Exact Mass: 559.07
• IUPAC Name: propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CC(C)OC(=O)COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C28H22BrN3O5/c1-17(2)36-26(33)16-35-21-7-5-6-18(12-21)15-30-32-27(31-23-9-4-3-8-22(23)28(32)34)25-14-19-13-20(29)10-11-24(19)37-25/h3-15,17H,16H2,1-2H3
• InChIKey: VVUNXBZJHJVMIB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	5.78
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 propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126290901) is propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is CC(C)OC(=O)COc1cccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c1.

What is the InChIKey of propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The InChIKey is VVUNXBZJHJVMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O5/c1-17(2)36-26(33)16-35-21-7-5-6-18(12-21)15-30-32-27(31-23-9-4-3-8-22(23)28(32)34)25-14-19-13-20(29)10-11-24(19)37-25/h3-15,17H,16H2,1-2H3.

What are the key properties of propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 560.40 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126290901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).