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

C34H31ClN4O3 — CID 126290217

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126290217) has the molecular formula C34H31ClN4O3 and a molecular weight of 579.10 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126290217
• Molecular Formula: C34H31ClN4O3
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(C)(C)C)cc1
• InChI: InChI=1S/C34H31ClN4O3/c1-21-16-24(22(2)38(21)26-11-13-27(14-12-26)41-20-34(3,4)5)19-36-39-32(37-29-9-7-6-8-28(29)33(39)40)31-18-23-17-25(35)10-15-30(23)42-31/h6-19H,20H2,1-5H3
• InChIKey: SVHZNTJRPAGJNJ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	8.18
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-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126290217) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(C)(C)C)cc1.

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

The InChIKey is SVHZNTJRPAGJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O3/c1-21-16-24(22(2)38(21)26-11-13-27(14-12-26)41-20-34(3,4)5)19-36-39-32(37-29-9-7-6-8-28(29)33(39)40)31-18-23-17-25(35)10-15-30(23)42-31/h6-19H,20H2,1-5H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 579.10 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126290217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).