(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol

C21H23NO4 — CID 57095627

IUPAC(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESC=Cc1cc2cc(OCCNC[C@H](O)COc3ccccc3)ccc2o1
InChIInChI=1S/C21H23NO4/c1-2-18-12-16-13-20(8-9-21(16)26-18)24-11-10-22-14-17(23)15-25-19-6-4-3-5-7-19/h2-9,12-13,17,22-23H,1,10-11,14-15H2/t17-/m0/s1
InChIKeyJOZUSCQIPGLFQZ-KRWDZBQOSA-N
MW353.42 g/mol
LogP3.48
Rot. Bonds10

About (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol

(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol (PubChem CID 57095627) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
PubChem CID57095627
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESC=Cc1cc2cc(OCCNC[C@H](O)COc3ccccc3)ccc2o1
InChIInChI=1S/C21H23NO4/c1-2-18-12-16-13-20(8-9-21(16)26-18)24-11-10-22-14-17(23)15-25-19-6-4-3-5-7-19/h2-9,12-13,17,22-23H,1,10-11,14-15H2/t17-/m0/s1
InChIKeyJOZUSCQIPGLFQZ-KRWDZBQOSA-N
XLogP3.48
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872407
(2S)-1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872406
1-[2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 19079737
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 18660897
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one
CID 110177515
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one
CID 67693125

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol (CID 57095627) is (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol is C=Cc1cc2cc(OCCNC[C@H](O)COc3ccccc3)ccc2o1.
What is the InChIKey of (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is JOZUSCQIPGLFQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-18-12-16-13-20(8-9-21(16)26-18)24-11-10-22-14-17(23)15-25-19-6-4-3-5-7-19/h2-9,12-13,17,22-23H,1,10-11,14-15H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol?
(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 353.42 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 57095627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).