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

C33H31ClIN2O2P — CID 2795239

IUPAC[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCC1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)O1.[I-]
InChIInChI=1S/C33H31ClN2O2P.HI/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;1H/q+1;/p-1
InChIKeyVHCCNOKNASVDTH-UHFFFAOYSA-M
MW680.95 g/mol
LogP3.23
Rot. Bonds6

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

[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide (PubChem CID 2795239) has the molecular formula C33H31ClIN2O2P and a molecular weight of 680.95 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
PubChem CID2795239
Molecular FormulaC33H31ClIN2O2P
Molecular Weight680.95 g/mol
Exact Mass680.09
IUPAC Name[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCC1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)O1.[I-]
InChIInChI=1S/C33H31ClN2O2P.HI/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;1H/q+1;/p-1
InChIKeyVHCCNOKNASVDTH-UHFFFAOYSA-M
XLogP3.23
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.95
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The IUPAC name of [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide (CID 2795239) is [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The canonical SMILES for [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide is CC1CN(c2oc(-c3ccc(Cl)cc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC(C)O1.[I-].
What is the InChIKey of [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The InChIKey is VHCCNOKNASVDTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31ClN2O2P.HI/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;1H/q+1;/p-1.
What are the key properties of [2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide has a molecular weight of 680.95 g/mol, XLogP of 3.23, 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-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 2795239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).