ethyl 4-diethoxyphosphoryl-3-phenylbutanoate

C16H25O5P — CID 50906118

IUPACethyl 4-diethoxyphosphoryl-3-phenylbutanoate
SMILESCCOC(=O)CC(CP(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C16H25O5P/c1-4-19-16(17)12-15(14-10-8-7-9-11-14)13-22(18,20-5-2)21-6-3/h7-11,15H,4-6,12-13H2,1-3H3
InChIKeyDWGIKHTUONQSBI-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.99
Rot. Bonds10

About ethyl 4-diethoxyphosphoryl-3-phenylbutanoate

ethyl 4-diethoxyphosphoryl-3-phenylbutanoate (PubChem CID 50906118) has the molecular formula C16H25O5P and a molecular weight of 328.35 g/mol. Its IUPAC name is ethyl 4-diethoxyphosphoryl-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-diethoxyphosphoryl-3-phenylbutanoate
PubChem CID50906118
Molecular FormulaC16H25O5P
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Nameethyl 4-diethoxyphosphoryl-3-phenylbutanoate
SMILESCCOC(=O)CC(CP(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C16H25O5P/c1-4-19-16(17)12-15(14-10-8-7-9-11-14)13-22(18,20-5-2)21-6-3/h7-11,15H,4-6,12-13H2,1-3H3
InChIKeyDWGIKHTUONQSBI-UHFFFAOYSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
CID 54223800
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
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 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-diethoxyphosphoryl-3-phenylbutanoate?
The IUPAC name of ethyl 4-diethoxyphosphoryl-3-phenylbutanoate (CID 50906118) is ethyl 4-diethoxyphosphoryl-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-diethoxyphosphoryl-3-phenylbutanoate?
The canonical SMILES for ethyl 4-diethoxyphosphoryl-3-phenylbutanoate is CCOC(=O)CC(CP(=O)(OCC)OCC)c1ccccc1.
What is the InChIKey of ethyl 4-diethoxyphosphoryl-3-phenylbutanoate?
The InChIKey is DWGIKHTUONQSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O5P/c1-4-19-16(17)12-15(14-10-8-7-9-11-14)13-22(18,20-5-2)21-6-3/h7-11,15H,4-6,12-13H2,1-3H3.
What are the key properties of ethyl 4-diethoxyphosphoryl-3-phenylbutanoate?
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate has a molecular weight of 328.35 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-diethoxyphosphoryl-3-phenylbutanoate is sourced from PubChem (CID 50906118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).