ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate

C23H28N2O3P+ — CID 118950590

IUPACethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate
SMILESC=CCC(C(=C)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H28N2O3P/c1-4-12-22(23(26)28-5-2)19(3)29(27)24(20-13-8-6-9-14-20)17-18-25(29)21-15-10-7-11-16-21/h4,6-11,13-16,22,27H,1,3,5,12,17-18H2,2H3/q+1
InChIKeyZMGRCOREJIYLMS-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.04
Rot. Bonds8

About ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate

ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate (PubChem CID 118950590) has the molecular formula C23H28N2O3P+ and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate
PubChem CID118950590
Molecular FormulaC23H28N2O3P+
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate
SMILESC=CCC(C(=C)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H28N2O3P/c1-4-12-22(23(26)28-5-2)19(3)29(27)24(20-13-8-6-9-14-20)17-18-25(29)21-15-10-7-11-16-21/h4,6-11,13-16,22,27H,1,3,5,12,17-18H2,2H3/q+1
InChIKeyZMGRCOREJIYLMS-UHFFFAOYSA-N
XLogP5.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate?
The IUPAC name of ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate (CID 118950590) is ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate is C=CCC(C(=C)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate?
The InChIKey is ZMGRCOREJIYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3P/c1-4-12-22(23(26)28-5-2)19(3)29(27)24(20-13-8-6-9-14-20)17-18-25(29)21-15-10-7-11-16-21/h4,6-11,13-16,22,27H,1,3,5,12,17-18H2,2H3/q+1.
What are the key properties of ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate?
ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate has a molecular weight of 411.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)ethenyl]pent-4-enoate is sourced from PubChem (CID 118950590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).