3-phenyl-3-triphenylphosphaniumylpropanoate

C27H23O2P — CID 11189067

IUPAC3-phenyl-3-triphenylphosphaniumylpropanoate
SMILESO=C([O-])CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O2P/c28-27(29)21-26(22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26H,21H2
InChIKeyBPKSREVSCKWLSJ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.86
Rot. Bonds7

About 3-phenyl-3-triphenylphosphaniumylpropanoate

3-phenyl-3-triphenylphosphaniumylpropanoate (PubChem CID 11189067) has the molecular formula C27H23O2P and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-phenyl-3-triphenylphosphaniumylpropanoate.

Molecular Properties

Compound Name3-phenyl-3-triphenylphosphaniumylpropanoate
PubChem CID11189067
Molecular FormulaC27H23O2P
Molecular Weight410.45 g/mol
Exact Mass410.14
IUPAC Name3-phenyl-3-triphenylphosphaniumylpropanoate
SMILESO=C([O-])CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O2P/c28-27(29)21-26(22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26H,21H2
InChIKeyBPKSREVSCKWLSJ-UHFFFAOYSA-N
XLogP3.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide
CID 45048009
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
[(1R)-2-hydroxy-1-phenylethyl]-triphenylphosphanium
CID 98159698
4-oxo-3-phenylpentanoate
CID 78435368
(3S)-3-phenylbutanoate
CID 6950118
sodium 3-amino-3-phenylpropanoate
CID 67838286
(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate
CID 6945466
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
(2S,3R)-2-azaniumyl-3-phenylpentanedioate
CID 7086103
(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide
CID 57375855
4-cyano-3,4-diphenylbutanoate
CID 20501978
3-methyl-5-triphenylphosphaniumylpentanoate
CID 172859612

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-triphenylphosphaniumylpropanoate?
The IUPAC name of 3-phenyl-3-triphenylphosphaniumylpropanoate (CID 11189067) is 3-phenyl-3-triphenylphosphaniumylpropanoate.
What is the SMILES notation for 3-phenyl-3-triphenylphosphaniumylpropanoate?
The canonical SMILES for 3-phenyl-3-triphenylphosphaniumylpropanoate is O=C([O-])CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-triphenylphosphaniumylpropanoate?
The InChIKey is BPKSREVSCKWLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23O2P/c28-27(29)21-26(22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26H,21H2.
What are the key properties of 3-phenyl-3-triphenylphosphaniumylpropanoate?
3-phenyl-3-triphenylphosphaniumylpropanoate has a molecular weight of 410.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-triphenylphosphaniumylpropanoate is sourced from PubChem (CID 11189067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).