2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile

C26H15Br2ClN4O4 — CID 126284660

About 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile

2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 126284660) has the molecular formula C26H15Br2ClN4O4 and a molecular weight of 642.69 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile
• PubChem CID: 126284660
• Molecular Formula: C26H15Br2ClN4O4
• Molecular Weight: 642.69 g/mol
• Exact Mass: 639.91
• IUPAC Name: 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC#N
• InChI: InChI=1S/C26H15Br2ClN4O4/c1-35-20-12-15(22(27)23(28)24(20)36-9-8-30)13-31-33-25(32-18-5-3-2-4-17(18)26(33)34)21-11-14-10-16(29)6-7-19(14)37-21/h2-7,10-13H,9H2,1H3
• InChIKey: DJMDRIYLSBGNSW-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 102.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	6.78
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 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile?

The IUPAC name of 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile (CID 126284660) is 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC#N.

What is the InChIKey of 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile?

The InChIKey is DJMDRIYLSBGNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Br2ClN4O4/c1-35-20-12-15(22(27)23(28)24(20)36-9-8-30)13-31-33-25(32-18-5-3-2-4-17(18)26(33)34)21-11-14-10-16(29)6-7-19(14)37-21/h2-7,10-13H,9H2,1H3.

What are the key properties of 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile?

2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 642.69 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 126284660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).