[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride

C34H28ClN2OP — CID 45046006

IUPAC[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride
SMILESCc1ccc(Nc2oc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C34H28N2OP.ClH/c1-26-22-24-28(25-23-26)35-33-34(36-32(37-33)27-14-6-2-7-15-27)38(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31;/h2-25,35H,1H3;1H/q+1;/p-1
InChIKeyJNZHBHGPCXYZAG-UHFFFAOYSA-M
MW547.04 g/mol
LogP4.02
Rot. Bonds7

About [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride

[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride (PubChem CID 45046006) has the molecular formula C34H28ClN2OP and a molecular weight of 547.04 g/mol. Its IUPAC name is [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride
PubChem CID45046006
Molecular FormulaC34H28ClN2OP
Molecular Weight547.04 g/mol
Exact Mass546.16
IUPAC Name[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride
SMILESCc1ccc(Nc2oc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C34H28N2OP.ClH/c1-26-22-24-28(25-23-26)35-33-34(36-32(37-33)27-14-6-2-7-15-27)38(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31;/h2-25,35H,1H3;1H/q+1;/p-1
InChIKeyJNZHBHGPCXYZAG-UHFFFAOYSA-M
XLogP4.02
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.04
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride?
The IUPAC name of [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride (CID 45046006) is [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride.
What is the SMILES notation for [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride?
The canonical SMILES for [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride is Cc1ccc(Nc2oc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride?
The InChIKey is JNZHBHGPCXYZAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H28N2OP.ClH/c1-26-22-24-28(25-23-26)35-33-34(36-32(37-33)27-14-6-2-7-15-27)38(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31;/h2-25,35H,1H3;1H/q+1;/p-1.
What are the key properties of [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride?
[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride has a molecular weight of 547.04 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium chloride is sourced from PubChem (CID 45046006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).