ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate

C42H29ClN4O4 — CID 126282752

About ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate

ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 126282752) has the molecular formula C42H29ClN4O4 and a molecular weight of 689.17 g/mol. Its IUPAC name is ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate
• PubChem CID: 126282752
• Molecular Formula: C42H29ClN4O4
• Molecular Weight: 689.17 g/mol
• Exact Mass: 688.19
• IUPAC Name: ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)c2-c2ccccc2)cc1
• InChI: InChI=1S/C42H29ClN4O4/c1-2-50-42(49)29-17-20-33(21-18-29)46-36(27-11-5-3-6-12-27)24-31(39(46)28-13-7-4-8-14-28)26-44-47-40(45-35-16-10-9-15-34(35)41(47)48)38-25-30-23-32(43)19-22-37(30)51-38/h3-26H,2H2,1H3
• InChIKey: TVRKDEGEYHEFNZ-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 91.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.17
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 126282752) is ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)c2-c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate?

The InChIKey is TVRKDEGEYHEFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29ClN4O4/c1-2-50-42(49)29-17-20-33(21-18-29)46-36(27-11-5-3-6-12-27)24-31(39(46)28-13-7-4-8-14-28)26-44-47-40(45-35-16-10-9-15-34(35)41(47)48)38-25-30-23-32(43)19-22-37(30)51-38/h3-26H,2H2,1H3.

What are the key properties of ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate?

ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 689.17 g/mol, XLogP of 9.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126282752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).