(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol

C26H33BrN2O4 — CID 44522843

IUPAC(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@@H](O)c1cc(Br)no1
InChIInChI=1S/C26H33BrN2O4/c1-20(28-19-24(30)25-18-26(27)29-33-25)17-21-11-13-23(14-12-21)32-16-8-3-2-7-15-31-22-9-5-4-6-10-22/h4-6,9-14,18,20,24,28,30H,2-3,7-8,15-17,19H2,1H3/t20-,24-/m1/s1
InChIKeyDICZGMCOXSWBBF-HYBUGGRVSA-N
MW517.46 g/mol
LogP5.71
Rot. Bonds15

About (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol

(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol (PubChem CID 44522843) has the molecular formula C26H33BrN2O4 and a molecular weight of 517.46 g/mol. Its IUPAC name is (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol
PubChem CID44522843
Molecular FormulaC26H33BrN2O4
Molecular Weight517.46 g/mol
Exact Mass516.16
IUPAC Name(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol
SMILESC[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@@H](O)c1cc(Br)no1
InChIInChI=1S/C26H33BrN2O4/c1-20(28-19-24(30)25-18-26(27)29-33-25)17-21-11-13-23(14-12-21)32-16-8-3-2-7-15-31-22-9-5-4-6-10-22/h4-6,9-14,18,20,24,28,30H,2-3,7-8,15-17,19H2,1H3/t20-,24-/m1/s1
InChIKeyDICZGMCOXSWBBF-HYBUGGRVSA-N
XLogP5.71
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol?
The IUPAC name of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol (CID 44522843) is (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol.
What is the SMILES notation for (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol?
The canonical SMILES for (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol is C[C@H](Cc1ccc(OCCCCCCOc2ccccc2)cc1)NC[C@@H](O)c1cc(Br)no1.
What is the InChIKey of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol?
The InChIKey is DICZGMCOXSWBBF-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H33BrN2O4/c1-20(28-19-24(30)25-18-26(27)29-33-25)17-21-11-13-23(14-12-21)32-16-8-3-2-7-15-31-22-9-5-4-6-10-22/h4-6,9-14,18,20,24,28,30H,2-3,7-8,15-17,19H2,1H3/t20-,24-/m1/s1.
What are the key properties of (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol?
(1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol has a molecular weight of 517.46 g/mol, XLogP of 5.71, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromo-1,2-oxazol-5-yl)-2-[[(2R)-1-[4-(6-phenoxyhexoxy)phenyl]propan-2-yl]amino]ethanol is sourced from PubChem (CID 44522843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).