2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C30H24N4O3 — CID 126310859

About 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126310859) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126310859
• Molecular Formula: C30H24N4O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: COc1cccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c1
• InChI: InChI=1S/C30H24N4O3/c1-19-15-22(20(2)33(19)23-10-8-11-24(17-23)36-3)18-31-34-29(28-16-21-9-4-7-14-27(21)37-28)32-26-13-6-5-12-25(26)30(34)35/h4-18H,1-3H3
• InChIKey: MAGNQQQYASFEIT-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126310859) is 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is COc1cccc(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is MAGNQQQYASFEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c1-19-15-22(20(2)33(19)23-10-8-11-24(17-23)36-3)18-31-34-29(28-16-21-9-4-7-14-27(21)37-28)32-26-13-6-5-12-25(26)30(34)35/h4-18H,1-3H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 488.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).