2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile

C27H18BrClN4O4 — CID 126292272

About 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile (PubChem CID 126292272) has the molecular formula C27H18BrClN4O4 and a molecular weight of 577.82 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile
• PubChem CID: 126292272
• Molecular Formula: C27H18BrClN4O4
• Molecular Weight: 577.82 g/mol
• Exact Mass: 576.02
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC#N
• InChI: InChI=1S/C27H18BrClN4O4/c1-2-35-21-14-17(23(28)24(29)25(21)36-12-11-30)15-31-33-26(22-13-16-7-3-6-10-20(16)37-22)32-19-9-5-4-8-18(19)27(33)34/h3-10,13-15H,2,12H2,1H3
• InChIKey: YRPMQFFPEVFNGT-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 102.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.82
LogP ≤ 5	6.41
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-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile?

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile (CID 126292272) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC#N.

What is the InChIKey of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile?

The InChIKey is YRPMQFFPEVFNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrClN4O4/c1-2-35-21-14-17(23(28)24(29)25(21)36-12-11-30)15-31-33-26(22-13-16-7-3-6-10-20(16)37-22)32-19-9-5-4-8-18(19)27(33)34/h3-10,13-15H,2,12H2,1H3.

What are the key properties of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile?

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile has a molecular weight of 577.82 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 126292272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).