4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile

C23H20NOP — CID 159827333

IUPAC4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
SMILESCC(=O)C(CC#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20NOP/c1-19(25)23(17-18-24)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,17H2,1H3
InChIKeyAFIMVNGKVNBYLC-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.66
Rot. Bonds5

About 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile

4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile (PubChem CID 159827333) has the molecular formula C23H20NOP and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile.

Molecular Properties

Compound Name4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
PubChem CID159827333
Molecular FormulaC23H20NOP
Molecular Weight357.39 g/mol
Exact Mass357.13
IUPAC Name4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
SMILESCC(=O)C(CC#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20NOP/c1-19(25)23(17-18-24)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,17H2,1H3
InChIKeyAFIMVNGKVNBYLC-UHFFFAOYSA-N
XLogP3.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 122517879
2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
CID 91061358
1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione
CID 134924093
CID 88763605
CID 88763605
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225
3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
CID 101017061
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
CID 142700214
N-benzyl-2-cyano-N-ethylacetamide
CID 28983811
1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 15014407
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 135193895
1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
CID 10941545

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile?
The IUPAC name of 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile (CID 159827333) is 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile.
What is the SMILES notation for 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile?
The canonical SMILES for 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile is CC(=O)C(CC#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile?
The InChIKey is AFIMVNGKVNBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20NOP/c1-19(25)23(17-18-24)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16H,17H2,1H3.
What are the key properties of 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile?
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile has a molecular weight of 357.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile is sourced from PubChem (CID 159827333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).