3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid

C18H20N2O3P+ — CID 118950561

IUPAC3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C18H19N2O3P/c1-15(14-18(21)22)24(23)19(16-8-4-2-5-9-16)12-13-20(24)17-10-6-3-7-11-17/h2-11,23H,1,12-14H2/p+1
InChIKeyVECSBBOCZVJFLP-UHFFFAOYSA-O
MW343.34 g/mol
LogP3.76
Rot. Bonds5

About 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid

3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid (PubChem CID 118950561) has the molecular formula C18H20N2O3P+ and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid
PubChem CID118950561
Molecular FormulaC18H20N2O3P+
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C18H19N2O3P/c1-15(14-18(21)22)24(23)19(16-8-4-2-5-9-16)12-13-20(24)17-10-6-3-7-11-17/h2-11,23H,1,12-14H2/p+1
InChIKeyVECSBBOCZVJFLP-UHFFFAOYSA-O
XLogP3.76
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid?
The IUPAC name of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid (CID 118950561) is 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid.
What is the SMILES notation for 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid?
The canonical SMILES for 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid is C=C(CC(=O)O)[P+]1(O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid?
The InChIKey is VECSBBOCZVJFLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N2O3P/c1-15(14-18(21)22)24(23)19(16-8-4-2-5-9-16)12-13-20(24)17-10-6-3-7-11-17/h2-11,23H,1,12-14H2/p+1.
What are the key properties of 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid?
3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid has a molecular weight of 343.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-1,3-diphenyl-1,3,2-diazaphospholidin-2-ium-2-yl)but-3-enoic acid is sourced from PubChem (CID 118950561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).