ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate

C22H29O5P — CID 2839649

IUPACethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate
SMILESCCOCCOCCC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O5P/c1-3-25-17-18-26-16-15-21(22(23)27-4-2)28(24,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3
InChIKeyPJVWARJPIQMTMF-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.38
Rot. Bonds12

About ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate

ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate (PubChem CID 2839649) has the molecular formula C22H29O5P and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate
PubChem CID2839649
Molecular FormulaC22H29O5P
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate
SMILESCCOCCOCCC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O5P/c1-3-25-17-18-26-16-15-21(22(23)27-4-2)28(24,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3
InChIKeyPJVWARJPIQMTMF-UHFFFAOYSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate?
The IUPAC name of ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate (CID 2839649) is ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate.
What is the SMILES notation for ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate?
The canonical SMILES for ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate is CCOCCOCCC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate?
The InChIKey is PJVWARJPIQMTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O5P/c1-3-25-17-18-26-16-15-21(22(23)27-4-2)28(24,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21H,3-4,15-18H2,1-2H3.
What are the key properties of ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate?
ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate has a molecular weight of 404.44 g/mol, XLogP of 3.38, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diphenylphosphoryl-4-(2-ethoxyethoxy)butanoate is sourced from PubChem (CID 2839649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).