ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate

C32H27N2O2P — CID 11016585

IUPACethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCOC(=O)C(C(c1ccccc1)C(C#N)C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27N2O2P/c1-2-36-32(35)31(30(26(23-33)24-34)25-15-7-3-8-16-25)37(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,26,30H,2H2,1H3
InChIKeyCMHIAEGVTNNHCB-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.16
Rot. Bonds8

About ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate

ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 11016585) has the molecular formula C32H27N2O2P and a molecular weight of 502.55 g/mol. Its IUPAC name is ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

Compound Nameethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate
PubChem CID11016585
Molecular FormulaC32H27N2O2P
Molecular Weight502.55 g/mol
Exact Mass502.18
IUPAC Nameethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCOC(=O)C(C(c1ccccc1)C(C#N)C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27N2O2P/c1-2-36-32(35)31(30(26(23-33)24-34)25-15-7-3-8-16-25)37(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,26,30H,2H2,1H3
InChIKeyCMHIAEGVTNNHCB-UHFFFAOYSA-N
XLogP5.16
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The IUPAC name of ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate (CID 11016585) is ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate.
What is the SMILES notation for ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The canonical SMILES for ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate is CCOC(=O)C(C(c1ccccc1)C(C#N)C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The InChIKey is CMHIAEGVTNNHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N2O2P/c1-2-36-32(35)31(30(26(23-33)24-34)25-15-7-3-8-16-25)37(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,26,30H,2H2,1H3.
What are the key properties of ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate?
ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 502.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dicyano-3-phenyl-2-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 11016585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).