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

C33H23N5O7 — CID 126307755

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

2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (PubChem CID 126307755) has the molecular formula C33H23N5O7 and a molecular weight of 601.58 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• PubChem CID: 126307755
• Molecular Formula: C33H23N5O7
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.16
• IUPAC Name: 2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N
• InChI: InChI=1S/C33H23N5O7/c1-42-27-12-7-13-28-24(27)16-30(45-28)32-36-25-11-6-5-10-23(25)33(39)37(32)35-18-20-14-26(38(40)41)31(29(15-20)43-2)44-19-22-9-4-3-8-21(22)17-34/h3-16,18H,19H2,1-2H3
• InChIKey: CRQBYHRULREDNX-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 155.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile (CID 126307755) is 2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N.

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

The InChIKey is CRQBYHRULREDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O7/c1-42-27-12-7-13-28-24(27)16-30(45-28)32-36-25-11-6-5-10-23(25)33(39)37(32)35-18-20-14-26(38(40)41)31(29(15-20)43-2)44-19-22-9-4-3-8-21(22)17-34/h3-16,18H,19H2,1-2H3.

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

2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile has a molecular weight of 601.58 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126307755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).