diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

C28H27F3NO5P — CID 23421285

IUPACdiethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27F3NO5P/c1-3-36-25(33)23(32-27(35)28(29,30)31)24(26(34)37-4-2)38(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23H,3-4H2,1-2H3,(H,32,35)
InChIKeyXDYZIKKQPJDSFO-UHFFFAOYSA-N
MW545.49 g/mol
LogP3.33
Rot. Bonds9

About diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 23421285) has the molecular formula C28H27F3NO5P and a molecular weight of 545.49 g/mol. Its IUPAC name is diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID23421285
Molecular FormulaC28H27F3NO5P
Molecular Weight545.49 g/mol
Exact Mass545.16
IUPAC Namediethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27F3NO5P/c1-3-36-25(33)23(32-27(35)28(29,30)31)24(26(34)37-4-2)38(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23H,3-4H2,1-2H3,(H,32,35)
InChIKeyXDYZIKKQPJDSFO-UHFFFAOYSA-N
XLogP3.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 23421285) is diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is CCOC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is XDYZIKKQPJDSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3NO5P/c1-3-36-25(33)23(32-27(35)28(29,30)31)24(26(34)37-4-2)38(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19,23H,3-4H2,1-2H3,(H,32,35).
What are the key properties of diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 545.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 23421285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).