methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate

C21H23NO6 — CID 67665235

IUPACmethyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCNC[C@H](O)COc3ccccc3)ccc2o1
InChIInChI=1S/C21H23NO6/c1-25-21(24)20-12-15-11-18(7-8-19(15)28-20)26-10-9-22-13-16(23)14-27-17-5-3-2-4-6-17/h2-8,11-12,16,22-23H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyWPZIILXYSJBOQY-INIZCTEOSA-N
MW385.42 g/mol
LogP2.63
Rot. Bonds10

About methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate

methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate (PubChem CID 67665235) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
PubChem CID67665235
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namemethyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCNC[C@H](O)COc3ccccc3)ccc2o1
InChIInChI=1S/C21H23NO6/c1-25-21(24)20-12-15-11-18(7-8-19(15)28-20)26-10-9-22-13-16(23)14-27-17-5-3-2-4-6-17/h2-8,11-12,16,22-23H,9-10,13-14H2,1H3/t16-/m0/s1
InChIKeyWPZIILXYSJBOQY-INIZCTEOSA-N
XLogP2.63
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
CID 57095627
(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872407
methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 139694909
(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
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one
CID 110177515
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
CID 23169489
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 18660897

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate (CID 67665235) is methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(OCCNC[C@H](O)COc3ccccc3)ccc2o1.
What is the InChIKey of methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
The InChIKey is WPZIILXYSJBOQY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO6/c1-25-21(24)20-12-15-11-18(7-8-19(15)28-20)26-10-9-22-13-16(23)14-27-17-5-3-2-4-6-17/h2-8,11-12,16,22-23H,9-10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 67665235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).