benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate

C31H26BrClN2O4 — CID 19026324

About benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate

benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate (PubChem CID 19026324) has the molecular formula C31H26BrClN2O4 and a molecular weight of 605.92 g/mol. Its IUPAC name is benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate
• PubChem CID: 19026324
• Molecular Formula: C31H26BrClN2O4
• Molecular Weight: 605.92 g/mol
• Exact Mass: 604.08
• IUPAC Name: benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate
• SMILES: CCCCc1nc(Cl)c(C=O)n1Cc1ccc2oc(-c3ccccc3C(=O)OCc3ccccc3)c(Br)c2c1
• InChI: InChI=1S/C31H26BrClN2O4/c1-2-3-13-27-34-30(33)25(18-36)35(27)17-21-14-15-26-24(16-21)28(32)29(39-26)22-11-7-8-12-23(22)31(37)38-19-20-9-5-4-6-10-20/h4-12,14-16,18H,2-3,13,17,19H2,1H3
• InChIKey: XGZBGNFLGGJIRF-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 74.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.92
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate?

The IUPAC name of benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate (CID 19026324) is benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate.

What is the SMILES notation for benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate?

The canonical SMILES for benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate is CCCCc1nc(Cl)c(C=O)n1Cc1ccc2oc(-c3ccccc3C(=O)OCc3ccccc3)c(Br)c2c1.

What is the InChIKey of benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate?

The InChIKey is XGZBGNFLGGJIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrClN2O4/c1-2-3-13-27-34-30(33)25(18-36)35(27)17-21-14-15-26-24(16-21)28(32)29(39-26)22-11-7-8-12-23(22)31(37)38-19-20-9-5-4-6-10-20/h4-12,14-16,18H,2-3,13,17,19H2,1H3.

What are the key properties of benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate?

benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate has a molecular weight of 605.92 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate is sourced from PubChem (CID 19026324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).