2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

C33H24Br2N4O6 — CID 126301940

About 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126301940) has the molecular formula C33H24Br2N4O6 and a molecular weight of 732.38 g/mol. Its IUPAC name is 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126301940
• Molecular Formula: C33H24Br2N4O6
• Molecular Weight: 732.38 g/mol
• Exact Mass: 730.01
• IUPAC Name: 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C33H24Br2N4O6/c1-42-24-13-8-14-25-22(24)16-27(45-25)32-38-23-12-7-6-11-21(23)33(41)39(32)36-17-19-15-26(43-2)31(30(35)29(19)34)44-18-28(40)37-20-9-4-3-5-10-20/h3-17H,18H2,1-2H3,(H,37,40)
• InChIKey: RMDNPUGSVNWJLR-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.38
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
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 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (CID 126301940) is 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The InChIKey is RMDNPUGSVNWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2N4O6/c1-42-24-13-8-14-25-22(24)16-27(45-25)32-38-23-12-7-6-11-21(23)33(41)39(32)36-17-19-15-26(43-2)31(30(35)29(19)34)44-18-28(40)37-20-9-4-3-5-10-20/h3-17H,18H2,1-2H3,(H,37,40).

What are the key properties of 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 732.38 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126301940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).