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

C30H30NO6P — CID 11168564

IUPACdiethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(C(=O)OCC)N1C(=O)CCC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30NO6P/c1-3-36-29(34)27(31-25(32)20-21-26(31)33)28(30(35)37-4-2)38(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,27H,3-4,20-21H2,1-2H3
InChIKeyQPTNJEDOWCBOGM-UHFFFAOYSA-N
MW531.55 g/mol
LogP2.80
Rot. Bonds9

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

diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 11168564) has the molecular formula C30H30NO6P and a molecular weight of 531.55 g/mol. Its IUPAC name is diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID11168564
Molecular FormulaC30H30NO6P
Molecular Weight531.55 g/mol
Exact Mass531.18
IUPAC Namediethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCCOC(=O)C(C(C(=O)OCC)N1C(=O)CCC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30NO6P/c1-3-36-29(34)27(31-25(32)20-21-26(31)33)28(30(35)37-4-2)38(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,27H,3-4,20-21H2,1-2H3
InChIKeyQPTNJEDOWCBOGM-UHFFFAOYSA-N
XLogP2.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 11168564) is diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is CCOC(=O)C(C(C(=O)OCC)N1C(=O)CCC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is QPTNJEDOWCBOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NO6P/c1-3-36-29(34)27(31-25(32)20-21-26(31)33)28(30(35)37-4-2)38(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,27H,3-4,20-21H2,1-2H3.
What are the key properties of diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 531.55 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,5-dioxopyrrolidin-1-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 11168564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).