2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one

C21H23NO6 — CID 67693125

IUPAC2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one
SMILESCC(=O)C1Oc2ccc(OCCNC[C@H](O)COc3ccccc3)cc2C1=O
InChIInChI=1S/C21H23NO6/c1-14(23)21-20(25)18-11-17(7-8-19(18)28-21)26-10-9-22-12-15(24)13-27-16-5-3-2-4-6-16/h2-8,11,15,21-22,24H,9-10,12-13H2,1H3/t15-,21?/m0/s1
InChIKeyFVXXUTZKZZVVFG-ZDGMYTEDSA-N
MW385.42 g/mol
LogP1.63
Rot. Bonds10

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

2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one (PubChem CID 67693125) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one
PubChem CID67693125
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one
SMILESCC(=O)C1Oc2ccc(OCCNC[C@H](O)COc3ccccc3)cc2C1=O
InChIInChI=1S/C21H23NO6/c1-14(23)21-20(25)18-11-17(7-8-19(18)28-21)26-10-9-22-12-15(24)13-27-16-5-3-2-4-6-16/h2-8,11,15,21-22,24H,9-10,12-13H2,1H3/t15-,21?/m0/s1
InChIKeyFVXXUTZKZZVVFG-ZDGMYTEDSA-N
XLogP1.63
TPSA94.09 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 ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
CID 23169489
(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
CID 57095627
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804
3-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl 2-phenoxyacetate
CID 67677147
(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 22872407
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one?
The IUPAC name of 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one (CID 67693125) is 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one is CC(=O)C1Oc2ccc(OCCNC[C@H](O)COc3ccccc3)cc2C1=O.
What is the InChIKey of 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one?
The InChIKey is FVXXUTZKZZVVFG-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14(23)21-20(25)18-11-17(7-8-19(18)28-21)26-10-9-22-12-15(24)13-27-16-5-3-2-4-6-16/h2-8,11,15,21-22,24H,9-10,12-13H2,1H3/t15-,21?/m0/s1.
What are the key properties of 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one?
2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one has a molecular weight of 385.42 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 67693125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).