2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

C29H21ClN4O2 — CID 126293116

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126293116) has the molecular formula C29H21ClN4O2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126293116
• Molecular Formula: C29H21ClN4O2
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.14
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1ccc(-n2cccc2C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1C
• InChI: InChI=1S/C29H21ClN4O2/c1-18-9-11-22(14-19(18)2)33-13-5-6-23(33)17-31-34-28(32-25-8-4-3-7-24(25)29(34)35)27-16-20-15-21(30)10-12-26(20)36-27/h3-17H,1-2H3
• InChIKey: RPOFGBWQUPJHCU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.97
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one (CID 126293116) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is Cc1ccc(-n2cccc2C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1C.

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

The InChIKey is RPOFGBWQUPJHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O2/c1-18-9-11-22(14-19(18)2)33-13-5-6-23(33)17-31-34-28(32-25-8-4-3-7-24(25)29(34)35)27-16-20-15-21(30)10-12-26(20)36-27/h3-17H,1-2H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 492.97 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126293116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).