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

C30H26ClN3O6 — CID 126290144

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

propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate (PubChem CID 126290144) has the molecular formula C30H26ClN3O6 and a molecular weight of 560.01 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 126290144
• Molecular Formula: C30H26ClN3O6
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.15
• IUPAC Name: propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C
• InChI: InChI=1S/C30H26ClN3O6/c1-4-37-26-13-19(9-11-25(26)38-17-28(35)39-18(2)3)16-32-34-29(33-23-8-6-5-7-22(23)30(34)36)27-15-20-14-21(31)10-12-24(20)40-27/h5-16,18H,4,17H2,1-3H3
• InChIKey: SOSBHNBHWYLFSU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate (CID 126290144) is propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C.

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

The InChIKey is SOSBHNBHWYLFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O6/c1-4-37-26-13-19(9-11-25(26)38-17-28(35)39-18(2)3)16-32-34-29(33-23-8-6-5-7-22(23)30(34)36)27-15-20-14-21(31)10-12-24(20)40-27/h5-16,18H,4,17H2,1-3H3.

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

propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate has a molecular weight of 560.01 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126290144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).