ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate

C32H37NO7 — CID 67933290

About ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate

ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate (PubChem CID 67933290) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
• PubChem CID: 67933290
• Molecular Formula: C32H37NO7
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.26
• IUPAC Name: ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C[C@@H](C)N(CC(O)c2cc3ccccc3o2)C[C@H](O)COc2ccccc2)cc1
• InChI: InChI=1S/C32H37NO7/c1-3-37-32(36)22-39-28-15-13-24(14-16-28)17-23(2)33(19-26(34)21-38-27-10-5-4-6-11-27)20-29(35)31-18-25-9-7-8-12-30(25)40-31/h4-16,18,23,26,29,34-35H,3,17,19-22H2,1-2H3/t23-,26+,29?/m1/s1
• InChIKey: NZTCLWNGFPPZOU-HINCYUDBSA-N
• XLogP: 4.78
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate (CID 67933290) is ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate is CCOC(=O)COc1ccc(C[C@@H](C)N(CC(O)c2cc3ccccc3o2)C[C@H](O)COc2ccccc2)cc1.

What is the InChIKey of ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?

The InChIKey is NZTCLWNGFPPZOU-HINCYUDBSA-N. The full InChI is InChI=1S/C32H37NO7/c1-3-37-32(36)22-39-28-15-13-24(14-16-28)17-23(2)33(19-26(34)21-38-27-10-5-4-6-11-27)20-29(35)31-18-25-9-7-8-12-30(25)40-31/h4-16,18,23,26,29,34-35H,3,17,19-22H2,1-2H3/t23-,26+,29?/m1/s1.

What are the key properties of ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate?

ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate has a molecular weight of 547.65 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 67933290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).