2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C30H22N6O5 — CID 126294108

About 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126294108) has the molecular formula C30H22N6O5 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294108
• Molecular Formula: C30H22N6O5
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Oc2ccc([N+](=O)[O-])cn2)c1
• InChI: InChI=1S/C30H22N6O5/c1-34(2)21-12-11-20(26(16-21)41-28-14-13-22(18-31-28)36(38)39)17-32-35-29(27-15-19-7-3-6-10-25(19)40-27)33-24-9-5-4-8-23(24)30(35)37/h3-18H,1-2H3
• InChIKey: BBLNEQQLLREYFF-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 128.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126294108) is 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Oc2ccc([N+](=O)[O-])cn2)c1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is BBLNEQQLLREYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6O5/c1-34(2)21-12-11-20(26(16-21)41-28-14-13-22(18-31-28)36(38)39)17-32-35-29(27-15-19-7-3-6-10-25(19)40-27)33-24-9-5-4-8-23(24)30(35)37/h3-18H,1-2H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 546.54 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[4-(dimethylamino)-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).