2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile

C31H18ClN5O5 — CID 126295730

About 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile

2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile (PubChem CID 126295730) has the molecular formula C31H18ClN5O5 and a molecular weight of 575.97 g/mol. Its IUPAC name is 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile
• PubChem CID: 126295730
• Molecular Formula: C31H18ClN5O5
• Molecular Weight: 575.97 g/mol
• Exact Mass: 575.10
• IUPAC Name: 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H18ClN5O5/c32-23-13-22(29(26(15-23)37(39)40)41-18-21-9-2-1-8-20(21)16-33)17-34-36-30(28-14-19-7-3-6-12-27(19)42-28)35-25-11-5-4-10-24(25)31(36)38/h1-15,17H,18H2
• InChIKey: HCDKLQYHMSZDFB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 136.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.97
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile (CID 126295730) is 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile?

The InChIKey is HCDKLQYHMSZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClN5O5/c32-23-13-22(29(26(15-23)37(39)40)41-18-21-9-2-1-8-20(21)16-33)17-34-36-30(28-14-19-7-3-6-12-27(19)42-28)35-25-11-5-4-10-24(25)31(36)38/h1-15,17H,18H2.

What are the key properties of 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile?

2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile has a molecular weight of 575.97 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126295730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).