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

C31H25BrN4O3 — CID 126292192

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126292192) has the molecular formula C31H25BrN4O3 and a molecular weight of 581.47 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126292192
• Molecular Formula: C31H25BrN4O3
• Molecular Weight: 581.47 g/mol
• Exact Mass: 580.11
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)c2C)cc1
• InChI: InChI=1S/C31H25BrN4O3/c1-4-38-25-12-10-24(11-13-25)35-19(2)15-22(20(35)3)18-33-36-30(34-27-8-6-5-7-26(27)31(36)37)29-17-21-16-23(32)9-14-28(21)39-29/h5-18H,4H2,1-3H3
• InChIKey: YJUFOPUEUXNVAM-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	7.26
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-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126292192) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CCOc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)c2C)cc1.

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

The InChIKey is YJUFOPUEUXNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN4O3/c1-4-38-25-12-10-24(11-13-25)35-19(2)15-22(20(35)3)18-33-36-30(34-27-8-6-5-7-26(27)31(36)37)29-17-21-16-23(32)9-14-28(21)39-29/h5-18H,4H2,1-3H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 581.47 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126292192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).