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

C32H27ClN4O2 — CID 126313840

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126313840) has the molecular formula C32H27ClN4O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126313840
• Molecular Formula: C32H27ClN4O2
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CCc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1C
• InChI: InChI=1S/C32H27ClN4O2/c1-5-22-10-8-9-19(2)30(22)36-20(3)15-24(21(36)4)18-34-37-31(35-27-12-7-6-11-26(27)32(37)38)29-17-23-16-25(33)13-14-28(23)39-29/h6-18H,5H2,1-4H3
• InChIKey: UPESNSZXCBSIRS-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	7.62
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-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126313840) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-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-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CCc1cccc(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-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is UPESNSZXCBSIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O2/c1-5-22-10-8-9-19(2)30(22)36-20(3)15-24(21(36)4)18-34-37-31(35-27-12-7-6-11-26(27)32(37)38)29-17-23-16-25(33)13-14-28(23)39-29/h6-18H,5H2,1-4H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 535.05 g/mol, XLogP of 7.62, 5 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-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).