4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid

C24H23O4P — CID 10949536

IUPAC4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid
SMILESCCOC(=O)C(CC(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O4P/c1-2-28-24(27)22(18-23(25)26)29(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3,(H,25,26)
InChIKeyFXMXQZFRACBYPA-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.19
Rot. Bonds7

About 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid

4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid (PubChem CID 10949536) has the molecular formula C24H23O4P and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid.

Molecular Properties

Compound Name4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid
PubChem CID10949536
Molecular FormulaC24H23O4P
Molecular Weight406.42 g/mol
Exact Mass406.13
IUPAC Name4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid
SMILESCCOC(=O)C(CC(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O4P/c1-2-28-24(27)22(18-23(25)26)29(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3,(H,25,26)
InChIKeyFXMXQZFRACBYPA-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid?
The IUPAC name of 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid (CID 10949536) is 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid.
What is the SMILES notation for 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid?
The canonical SMILES for 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid is CCOC(=O)C(CC(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid?
The InChIKey is FXMXQZFRACBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O4P/c1-2-28-24(27)22(18-23(25)26)29(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3,(H,25,26).
What are the key properties of 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid?
4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid has a molecular weight of 406.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)butanoic acid is sourced from PubChem (CID 10949536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).