ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one

C38H42N4O7P2 — CID 157412870

IUPACethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one
SMILESC=C(CC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1.O=C1CC(O)(P2(=O)N(c3ccccc3)CCN2c2ccccc2)CO1
InChIInChI=1S/C20H23N2O3P.C18H19N2O4P/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;21-17-13-18(22,14-24-17)25(23)19(15-7-3-1-4-8-15)11-12-20(25)16-9-5-2-6-10-16/h4-13H,2-3,14-16H2,1H3;1-10,22H,11-14H2
InChIKeyBOMKOMNYPQENLK-UHFFFAOYSA-N
MW728.72 g/mol
LogP7.51
Rot. Bonds9

About ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one

ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one (PubChem CID 157412870) has the molecular formula C38H42N4O7P2 and a molecular weight of 728.72 g/mol. Its IUPAC name is ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one.

Molecular Properties

Compound Nameethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one
PubChem CID157412870
Molecular FormulaC38H42N4O7P2
Molecular Weight728.72 g/mol
Exact Mass728.25
IUPAC Nameethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one
SMILESC=C(CC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1.O=C1CC(O)(P2(=O)N(c3ccccc3)CCN2c2ccccc2)CO1
InChIInChI=1S/C20H23N2O3P.C18H19N2O4P/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;21-17-13-18(22,14-24-17)25(23)19(15-7-3-1-4-8-15)11-12-20(25)16-9-5-2-6-10-16/h4-13H,2-3,14-16H2,1H3;1-10,22H,11-14H2
InChIKeyBOMKOMNYPQENLK-UHFFFAOYSA-N
XLogP7.51
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.72
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one?
The IUPAC name of ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one (CID 157412870) is ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one.
What is the SMILES notation for ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one?
The canonical SMILES for ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one is C=C(CC(=O)OCC)P1(=O)N(c2ccccc2)CCN1c1ccccc1.O=C1CC(O)(P2(=O)N(c3ccccc3)CCN2c2ccccc2)CO1.
What is the InChIKey of ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one?
The InChIKey is BOMKOMNYPQENLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O3P.C18H19N2O4P/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;21-17-13-18(22,14-24-17)25(23)19(15-7-3-1-4-8-15)11-12-20(25)16-9-5-2-6-10-16/h4-13H,2-3,14-16H2,1H3;1-10,22H,11-14H2.
What are the key properties of ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one?
ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one has a molecular weight of 728.72 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoate;4-hydroxy-4-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)oxolan-2-one is sourced from PubChem (CID 157412870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).