tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate

C28H30ClFN2O4 — CID 166767851

About tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate (PubChem CID 166767851) has the molecular formula C28H30ClFN2O4 and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
• PubChem CID: 166767851
• Molecular Formula: C28H30ClFN2O4
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.19
• IUPAC Name: tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOc1cccc(F)c1-c1c(Cl)ccc2c1CC(CN)(c1ccccc1)O2
• InChI: InChI=1S/C28H30ClFN2O4/c1-27(2,3)36-26(33)32-14-15-34-23-11-7-10-21(30)25(23)24-19-16-28(17-31,18-8-5-4-6-9-18)35-22(19)13-12-20(24)29/h4-13H,14-17,31H2,1-3H3,(H,32,33)
• InChIKey: QWOMHPCHZMCITJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate (CID 166767851) is tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc(F)c1-c1c(Cl)ccc2c1CC(CN)(c1ccccc1)O2.

What is the InChIKey of tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate?

The InChIKey is QWOMHPCHZMCITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O4/c1-27(2,3)36-26(33)32-14-15-34-23-11-7-10-21(30)25(23)24-19-16-28(17-31,18-8-5-4-6-9-18)35-22(19)13-12-20(24)29/h4-13H,14-17,31H2,1-3H3,(H,32,33).

What are the key properties of tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate has a molecular weight of 513.01 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate is sourced from PubChem (CID 166767851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).