3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one

C22H23N2O4P — CID 134475407

IUPAC3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one
SMILESC=C(CC(=O)C1CCOC1=O)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C22H23N2O4P/c1-17(16-21(25)20-12-15-28-22(20)26)29(27)23(18-8-4-2-5-9-18)13-14-24(29)19-10-6-3-7-11-19/h2-11,20H,1,12-16H2
InChIKeyVQZJIEUYLAHPIK-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.24
Rot. Bonds6

About 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one

3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one (PubChem CID 134475407) has the molecular formula C22H23N2O4P and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one.

Molecular Properties

Compound Name3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one
PubChem CID134475407
Molecular FormulaC22H23N2O4P
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one
SMILESC=C(CC(=O)C1CCOC1=O)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C22H23N2O4P/c1-17(16-21(25)20-12-15-28-22(20)26)29(27)23(18-8-4-2-5-9-18)13-14-24(29)19-10-6-3-7-11-19/h2-11,20H,1,12-16H2
InChIKeyVQZJIEUYLAHPIK-UHFFFAOYSA-N
XLogP4.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one?
The IUPAC name of 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one (CID 134475407) is 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one.
What is the SMILES notation for 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one?
The canonical SMILES for 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one is C=C(CC(=O)C1CCOC1=O)P1(=O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one?
The InChIKey is VQZJIEUYLAHPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O4P/c1-17(16-21(25)20-12-15-28-22(20)26)29(27)23(18-8-4-2-5-9-18)13-14-24(29)19-10-6-3-7-11-19/h2-11,20H,1,12-16H2.
What are the key properties of 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one?
3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one has a molecular weight of 410.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)but-3-enoyl]oxolan-2-one is sourced from PubChem (CID 134475407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).