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

C23H24N2O5 — CID 22872407

IUPAC(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESCc1cc(-c2cc3cc(OCCNC[C@H](O)COc4ccccc4)ccc3o2)no1
InChIInChI=1S/C23H24N2O5/c1-16-11-21(25-30-16)23-13-17-12-20(7-8-22(17)29-23)27-10-9-24-14-18(26)15-28-19-5-3-2-4-6-19/h2-8,11-13,18,24,26H,9-10,14-15H2,1H3/t18-/m0/s1
InChIKeyQBUQHUXQKIRRDJ-SFHVURJKSA-N
MW408.45 g/mol
LogP3.80
Rot. Bonds10

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

(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol (PubChem CID 22872407) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
PubChem CID22872407
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
SMILESCc1cc(-c2cc3cc(OCCNC[C@H](O)COc4ccccc4)ccc3o2)no1
InChIInChI=1S/C23H24N2O5/c1-16-11-21(25-30-16)23-13-17-12-20(7-8-22(17)29-23)27-10-9-24-14-18(26)15-28-19-5-3-2-4-6-19/h2-8,11-13,18,24,26H,9-10,14-15H2,1H3/t18-/m0/s1
InChIKeyQBUQHUXQKIRRDJ-SFHVURJKSA-N
XLogP3.80
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

(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
(2S)-1-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-6-yl]oxy]ethylamino]-3-phenoxypropan-2-ol
CID 18660897
(2S)-1-[2-[(2-ethenyl-1-benzofuran-5-yl)oxy]ethylamino]-3-phenoxypropan-2-ol
CID 57095627
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
1-[2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)ethylamino]-3-phenoxypropan-2-ol
CID 21291609
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
(1R)-1-(3-chlorophenyl)-2-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]ethanol
CID 22872431
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one
CID 110177515
1-[2-(4-imidazol-1-ylphenoxy)ethylamino]-3-phenoxypropan-2-ol
CID 14739905

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol (CID 22872407) is (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol is Cc1cc(-c2cc3cc(OCCNC[C@H](O)COc4ccccc4)ccc3o2)no1.
What is the InChIKey of (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is QBUQHUXQKIRRDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-16-11-21(25-30-16)23-13-17-12-20(7-8-22(17)29-23)27-10-9-24-14-18(26)15-28-19-5-3-2-4-6-19/h2-8,11-13,18,24,26H,9-10,14-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol?
(2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 408.45 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-(5-methyl-1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 22872407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).