ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid

C14H21O5P — CID 54223800

IUPACethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
SMILESCCOC(=O)CC(CP(=O)(O)OCC)c1ccccc1
InChIInChI=1S/C14H21O5P/c1-3-18-14(15)10-13(11-20(16,17)19-4-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyQELJSNPBAIZKOM-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.95
Rot. Bonds8

About ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid

ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid (PubChem CID 54223800) has the molecular formula C14H21O5P and a molecular weight of 300.29 g/mol. Its IUPAC name is ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid.

Molecular Properties

Compound Nameethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
PubChem CID54223800
Molecular FormulaC14H21O5P
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Nameethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
SMILESCCOC(=O)CC(CP(=O)(O)OCC)c1ccccc1
InChIInChI=1S/C14H21O5P/c1-3-18-14(15)10-13(11-20(16,17)19-4-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyQELJSNPBAIZKOM-UHFFFAOYSA-N
XLogP2.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
CID 134521272

Frequently Asked Questions

What is the IUPAC name of ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid?
The IUPAC name of ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid (CID 54223800) is ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid.
What is the SMILES notation for ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid?
The canonical SMILES for ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid is CCOC(=O)CC(CP(=O)(O)OCC)c1ccccc1.
What is the InChIKey of ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid?
The InChIKey is QELJSNPBAIZKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O5P/c1-3-18-14(15)10-13(11-20(16,17)19-4-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17).
What are the key properties of ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid?
ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid has a molecular weight of 300.29 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid is sourced from PubChem (CID 54223800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).