2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C31H25ClN4O2 — CID 126289451

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126289451) has the molecular formula C31H25ClN4O2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289451
• Molecular Formula: C31H25ClN4O2
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1C
• InChI: InChI=1S/C31H25ClN4O2/c1-18-8-7-9-19(2)29(18)35-20(3)14-23(21(35)4)17-33-36-30(34-26-11-6-5-10-25(26)31(36)37)28-16-22-15-24(32)12-13-27(22)38-28/h5-17H,1-4H3
• InChIKey: RZHZUSPNNQVQGU-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126289451) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1C.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is RZHZUSPNNQVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O2/c1-18-8-7-9-19(2)29(18)35-20(3)14-23(21(35)4)17-33-36-30(34-26-11-6-5-10-25(26)31(36)37)28-16-22-15-24(32)12-13-27(22)38-28/h5-17H,1-4H3.

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 521.02 g/mol, XLogP of 7.37, 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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).