ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate

C20H24N2O3P+ — CID 146494016

IUPACethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate
SMILESC=C(CC(=O)OCC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C20H24N2O3P/c1-3-25-20(23)16-17(2)26(24)21(18-10-6-4-7-11-18)14-15-22(26)19-12-8-5-9-13-19/h4-13,24H,2-3,14-16H2,1H3/q+1
InChIKeyNBQJNDFOJRCFMT-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.24
Rot. Bonds6

About ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate

ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate (PubChem CID 146494016) has the molecular formula C20H24N2O3P+ and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate
PubChem CID146494016
Molecular FormulaC20H24N2O3P+
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Nameethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate
SMILESC=C(CC(=O)OCC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C20H24N2O3P/c1-3-25-20(23)16-17(2)26(24)21(18-10-6-4-7-11-18)14-15-22(26)19-12-8-5-9-13-19/h4-13,24H,2-3,14-16H2,1H3/q+1
InChIKeyNBQJNDFOJRCFMT-UHFFFAOYSA-N
XLogP4.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.24
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 ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate?
The IUPAC name of ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate (CID 146494016) is ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate.
What is the SMILES notation for ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate?
The canonical SMILES for ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate is C=C(CC(=O)OCC)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate?
The InChIKey is NBQJNDFOJRCFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3P/c1-3-25-20(23)16-17(2)26(24)21(18-10-6-4-7-11-18)14-15-22(26)19-12-8-5-9-13-19/h4-13,24H,2-3,14-16H2,1H3/q+1.
What are the key properties of ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate?
ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate has a molecular weight of 371.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoate is sourced from PubChem (CID 146494016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).