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

C26H23F3NO5P — CID 11443749

IUPACdimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23F3NO5P/c1-34-23(31)21(30-25(33)26(27,28)29)22(24(32)35-2)36(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3,(H,30,33)
InChIKeyVNCPIYKCILFJGH-UHFFFAOYSA-N
MW517.44 g/mol
LogP2.55
Rot. Bonds7

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

dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 11443749) has the molecular formula C26H23F3NO5P and a molecular weight of 517.44 g/mol. Its IUPAC name is dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID11443749
Molecular FormulaC26H23F3NO5P
Molecular Weight517.44 g/mol
Exact Mass517.13
IUPAC Namedimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23F3NO5P/c1-34-23(31)21(30-25(33)26(27,28)29)22(24(32)35-2)36(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3,(H,30,33)
InChIKeyVNCPIYKCILFJGH-UHFFFAOYSA-N
XLogP2.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 52.55
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 dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 11443749) is dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is COC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is VNCPIYKCILFJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3NO5P/c1-34-23(31)21(30-25(33)26(27,28)29)22(24(32)35-2)36(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,1-2H3,(H,30,33).
What are the key properties of dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 517.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 11443749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).