3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid

C22H18NO2P — CID 122517879

IUPAC3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
SMILESN#CCC(C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NO2P/c23-17-16-21(22(24)25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16H2,(H,24,25)
InChIKeyMSVLUGIFAOIHPE-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.15
Rot. Bonds5

About 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid

3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid (PubChem CID 122517879) has the molecular formula C22H18NO2P and a molecular weight of 359.37 g/mol. Its IUPAC name is 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid.

Molecular Properties

Compound Name3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
PubChem CID122517879
Molecular FormulaC22H18NO2P
Molecular Weight359.37 g/mol
Exact Mass359.11
IUPAC Name3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
SMILESN#CCC(C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NO2P/c23-17-16-21(22(24)25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16H2,(H,24,25)
InChIKeyMSVLUGIFAOIHPE-UHFFFAOYSA-N
XLogP3.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333
2-(triphenyl-λ5-phosphanylidene)pent-4-enoic acid
CID 87257765
CID 88763605
CID 88763605
3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
CID 101017061
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225
1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 15014407
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 142700211
N-benzyl-2-cyano-N-propan-2-ylacetamide
CID 24702925
1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
CID 10941545
(2-cyanoacetyl) benzoate
CID 91061587
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid?
The IUPAC name of 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid (CID 122517879) is 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid.
What is the SMILES notation for 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid?
The canonical SMILES for 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid is N#CCC(C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid?
The InChIKey is MSVLUGIFAOIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO2P/c23-17-16-21(22(24)25)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16H2,(H,24,25).
What are the key properties of 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid?
3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid has a molecular weight of 359.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid is sourced from PubChem (CID 122517879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).