diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate

C24H30N2O5P+ — CID 118949789

IUPACdiethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate
SMILESC=C(C(CC(=O)OCC)C(=O)OCC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C24H30N2O5P/c1-4-30-23(27)18-22(24(28)31-5-2)19(3)32(29)25(20-12-8-6-9-13-20)16-17-26(32)21-14-10-7-11-15-21/h6-15,22,29H,3-5,16-18H2,1-2H3/q+1
InChIKeyZOARBSLSYRZKDS-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.41
Rot. Bonds9

About diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate

diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate (PubChem CID 118949789) has the molecular formula C24H30N2O5P+ and a molecular weight of 457.49 g/mol. Its IUPAC name is diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate
PubChem CID118949789
Molecular FormulaC24H30N2O5P+
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Namediethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate
SMILESC=C(C(CC(=O)OCC)C(=O)OCC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C24H30N2O5P/c1-4-30-23(27)18-22(24(28)31-5-2)19(3)32(29)25(20-12-8-6-9-13-20)16-17-26(32)21-14-10-7-11-15-21/h6-15,22,29H,3-5,16-18H2,1-2H3/q+1
InChIKeyZOARBSLSYRZKDS-UHFFFAOYSA-N
XLogP4.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate?
The IUPAC name of diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate (CID 118949789) is diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate.
What is the SMILES notation for diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate?
The canonical SMILES for diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate is C=C(C(CC(=O)OCC)C(=O)OCC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate?
The InChIKey is ZOARBSLSYRZKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5P/c1-4-30-23(27)18-22(24(28)31-5-2)19(3)32(29)25(20-12-8-6-9-13-20)16-17-26(32)21-14-10-7-11-15-21/h6-15,22,29H,3-5,16-18H2,1-2H3/q+1.
What are the key properties of diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate?
diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate has a molecular weight of 457.49 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]butanedioate is sourced from PubChem (CID 118949789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).