propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate

C30H24Br3N3O6 — CID 126301331

About propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate

propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate (PubChem CID 126301331) has the molecular formula C30H24Br3N3O6 and a molecular weight of 762.25 g/mol. Its IUPAC name is propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 126301331
• Molecular Formula: C30H24Br3N3O6
• Molecular Weight: 762.25 g/mol
• Exact Mass: 758.92
• IUPAC Name: propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)OC(C)C
• InChI: InChI=1S/C30H24Br3N3O6/c1-4-39-23-13-18(26(32)27(33)28(23)40-15-25(37)41-16(2)3)14-34-36-29(35-21-8-6-5-7-20(21)30(36)38)24-12-17-11-19(31)9-10-22(17)42-24/h5-14,16H,4,15H2,1-3H3
• InChIKey: DEHWKLNXGCHHPP-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.25
LogP ≤ 5	7.71
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-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate (CID 126301331) is propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate is CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The InChIKey is DEHWKLNXGCHHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Br3N3O6/c1-4-39-23-13-18(26(32)27(33)28(23)40-15-25(37)41-16(2)3)14-34-36-29(35-21-8-6-5-7-20(21)30(36)38)24-12-17-11-19(31)9-10-22(17)42-24/h5-14,16H,4,15H2,1-3H3.

What are the key properties of propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

propan-2-yl 2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate has a molecular weight of 762.25 g/mol, XLogP of 7.71, 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-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126301331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).