dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

C28H26NO6P — CID 11488982

IUPACdimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N1C(=O)CCC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26NO6P/c1-34-27(32)25(29-23(30)18-19-24(29)31)26(28(33)35-2)36(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25H,18-19H2,1-2H3
InChIKeyDAWVYWCOXMRLMD-UHFFFAOYSA-N
MW503.49 g/mol
LogP2.02
Rot. Bonds7

About dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 11488982) has the molecular formula C28H26NO6P and a molecular weight of 503.49 g/mol. Its IUPAC name is dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID11488982
Molecular FormulaC28H26NO6P
Molecular Weight503.49 g/mol
Exact Mass503.15
IUPAC Namedimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)N1C(=O)CCC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26NO6P/c1-34-27(32)25(29-23(30)18-19-24(29)31)26(28(33)35-2)36(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25H,18-19H2,1-2H3
InChIKeyDAWVYWCOXMRLMD-UHFFFAOYSA-N
XLogP2.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 11488982) is dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is COC(=O)C(C(C(=O)OC)N1C(=O)CCC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is DAWVYWCOXMRLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26NO6P/c1-34-27(32)25(29-23(30)18-19-24(29)31)26(28(33)35-2)36(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25H,18-19H2,1-2H3.
What are the key properties of dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 503.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 11488982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).