[2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium

C33H31ClN2O2P+ — CID 92904907

IUPAC[2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESC[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C33H31ClN2O2P/c1-24-22-36(23-25(2)37-24)33-32(35-31(38-33)26-18-20-27(34)21-19-26)39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,24-25H,22-23H2,1-2H3/q+1/t24-,25+
InChIKeyYHCNGLADAVKKSW-PLQXJYEYSA-N
MW554.05 g/mol
LogP6.23
Rot. Bonds6

About [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 92904907) has the molecular formula C33H31ClN2O2P+ and a molecular weight of 554.05 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
PubChem CID92904907
Molecular FormulaC33H31ClN2O2P+
Molecular Weight554.05 g/mol
Exact Mass553.18
IUPAC Name[2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESC[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C33H31ClN2O2P/c1-24-22-36(23-25(2)37-24)33-32(35-31(38-33)26-18-20-27(34)21-19-26)39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,24-25H,22-23H2,1-2H3/q+1/t24-,25+
InChIKeyYHCNGLADAVKKSW-PLQXJYEYSA-N
XLogP6.23
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
CID 2795239
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
(2S,6R)-4-[2-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 2347730
[2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 4637917
4-[2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 16649704
4-[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 2964742
[2-(4-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
CID 98135784
2-(4-chlorophenyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 935733
(2R,6R)-4-[2-(4-chlorophenyl)quinazolin-4-yl]-2,6-dimethylmorpholine
CID 1181449
[2-(4-fluorophenyl)-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
CID 45126792
[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate
CID 45129012
2-(4-chlorophenyl)-5-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898318

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?
The IUPAC name of [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium (CID 92904907) is [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium.
What is the SMILES notation for [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?
The canonical SMILES for [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium is C[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)O1.
What is the InChIKey of [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?
The InChIKey is YHCNGLADAVKKSW-PLQXJYEYSA-N. The full InChI is InChI=1S/C33H31ClN2O2P/c1-24-22-36(23-25(2)37-24)33-32(35-31(38-33)26-18-20-27(34)21-19-26)39(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,24-25H,22-23H2,1-2H3/q+1/t24-,25+.
What are the key properties of [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?
[2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 554.05 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 92904907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).