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

C28H23N3O5 — CID 126288901

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

propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126288901) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126288901
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CC(C)OC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C28H23N3O5/c1-18(2)35-26(32)17-34-21-13-11-19(12-14-21)16-29-31-27(25-15-20-7-3-6-10-24(20)36-25)30-23-9-5-4-8-22(23)28(31)33/h3-16,18H,17H2,1-2H3
• InChIKey: QHFOVRNXIFIXJA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.02
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-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126288901) is propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1.

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

The InChIKey is QHFOVRNXIFIXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-18(2)35-26(32)17-34-21-13-11-19(12-14-21)16-29-31-27(25-15-20-7-3-6-10-24(20)36-25)30-23-9-5-4-8-22(23)28(31)33/h3-16,18H,17H2,1-2H3.

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

propan-2-yl 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 481.51 g/mol, XLogP of 5.02, 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-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126288901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).