2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

C34H27N5O4 — CID 126283215

About 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126283215) has the molecular formula C34H27N5O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126283215
• Molecular Formula: C34H27N5O4
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.21
• IUPAC Name: 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCc3ccccc3C#N)cc12
• InChI: InChI=1S/C34H27N5O4/c1-38(2)25-16-15-23(31(17-25)42-21-24-10-5-4-9-22(24)19-35)20-36-39-33(37-28-12-7-6-11-26(28)34(39)40)32-18-27-29(41-3)13-8-14-30(27)43-32/h4-18,20H,21H2,1-3H3
• InChIKey: AVMYUWBEWQZBIK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 105.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
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-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (CID 126283215) is 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCc3ccccc3C#N)cc12.

What is the InChIKey of 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

The InChIKey is AVMYUWBEWQZBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O4/c1-38(2)25-16-15-23(31(17-25)42-21-24-10-5-4-9-22(24)19-35)20-36-39-33(37-28-12-7-6-11-26(28)34(39)40)32-18-27-29(41-3)13-8-14-30(27)43-32/h4-18,20H,21H2,1-3H3.

What are the key properties of 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 569.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126283215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).