4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid

C13H17O5P — CID 20713084

IUPAC4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
SMILESCCOP(=O)(/C=C/c1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C13H17O5P/c1-3-17-19(16,18-4-2)10-9-11-5-7-12(8-6-11)13(14)15/h5-10H,3-4H2,1-2H3,(H,14,15)/b10-9+
InChIKeyFPSGKXYHJQKBKN-MDZDMXLPSA-N
MW284.25 g/mol
LogP3.62
Rot. Bonds7

About 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid

4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid (PubChem CID 20713084) has the molecular formula C13H17O5P and a molecular weight of 284.25 g/mol. Its IUPAC name is 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
PubChem CID20713084
Molecular FormulaC13H17O5P
Molecular Weight284.25 g/mol
Exact Mass284.08
IUPAC Name4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
SMILESCCOP(=O)(/C=C/c1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C13H17O5P/c1-3-17-19(16,18-4-2)10-9-11-5-7-12(8-6-11)13(14)15/h5-10H,3-4H2,1-2H3,(H,14,15)/b10-9+
InChIKeyFPSGKXYHJQKBKN-MDZDMXLPSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid (CID 20713084) is 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid is CCOP(=O)(/C=C/c1ccc(C(=O)O)cc1)OCC.
What is the InChIKey of 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid?
The InChIKey is FPSGKXYHJQKBKN-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17O5P/c1-3-17-19(16,18-4-2)10-9-11-5-7-12(8-6-11)13(14)15/h5-10H,3-4H2,1-2H3,(H,14,15)/b10-9+.
What are the key properties of 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid?
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid has a molecular weight of 284.25 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid is sourced from PubChem (CID 20713084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).