ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate

C31H35NO6 — CID 67933189

About ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate

ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate (PubChem CID 67933189) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
• PubChem CID: 67933189
• Molecular Formula: C31H35NO6
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.25
• IUPAC Name: ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C[C@@H](C)N(CC(O)c2occ3ccccc23)[C@H](O)Cc2ccccc2)cc1
• InChI: InChI=1S/C31H35NO6/c1-3-36-30(35)21-37-26-15-13-24(14-16-26)17-22(2)32(29(34)18-23-9-5-4-6-10-23)19-28(33)31-27-12-8-7-11-25(27)20-38-31/h4-16,20,22,28-29,33-34H,3,17-19,21H2,1-2H3/t22-,28?,29-/m1/s1
• InChIKey: ZGBSHMFGEICKHI-SLMGNQKFSA-N
• XLogP: 4.90
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate (CID 67933189) is ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate is CCOC(=O)COc1ccc(C[C@@H](C)N(CC(O)c2occ3ccccc23)[C@H](O)Cc2ccccc2)cc1.

What is the InChIKey of ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

The InChIKey is ZGBSHMFGEICKHI-SLMGNQKFSA-N. The full InChI is InChI=1S/C31H35NO6/c1-3-36-30(35)21-37-26-15-13-24(14-16-26)17-22(2)32(29(34)18-23-9-5-4-6-10-23)19-28(33)31-27-12-8-7-11-25(27)20-38-31/h4-16,20,22,28-29,33-34H,3,17-19,21H2,1-2H3/t22-,28?,29-/m1/s1.

What are the key properties of ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate has a molecular weight of 517.62 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 67933189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).