[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium

C29H24Cl2N2OP+ — CID 2830112

IUPAC[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESCN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24Cl2N2OP/c1-33(2)29-28(32-27(34-29)25-19-18-21(30)20-26(25)31)35(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,1-2H3/q+1
InChIKeyOMIMGTHJMGNADB-UHFFFAOYSA-N
MW518.40 g/mol
LogP6.33
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 2830112) has the molecular formula C29H24Cl2N2OP+ and a molecular weight of 518.40 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium
PubChem CID2830112
Molecular FormulaC29H24Cl2N2OP+
Molecular Weight518.40 g/mol
Exact Mass517.10
IUPAC Name[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESCN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24Cl2N2OP/c1-33(2)29-28(32-27(34-29)25-19-18-21(30)20-26(25)31)35(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,1-2H3/q+1
InChIKeyOMIMGTHJMGNADB-UHFFFAOYSA-N
XLogP6.33
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium?
The IUPAC name of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium (CID 2830112) is [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium?
The canonical SMILES for [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium is CN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium?
The InChIKey is OMIMGTHJMGNADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2OP/c1-33(2)29-28(32-27(34-29)25-19-18-21(30)20-26(25)31)35(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,1-2H3/q+1.
What are the key properties of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium?
[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 518.40 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 2830112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).