ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate

C16H23O5P — CID 13288536

IUPACethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C(\Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H23O5P/c1-4-19-16(17)13-15(12-14-10-8-7-9-11-14)22(18,20-5-2)21-6-3/h7-11,13H,4-6,12H2,1-3H3/b15-13+
InChIKeyUAOAAXSTVRKVOF-FYWRMAATSA-N
MW326.33 g/mol
LogP3.94
Rot. Bonds9

About ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate

ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate (PubChem CID 13288536) has the molecular formula C16H23O5P and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
PubChem CID13288536
Molecular FormulaC16H23O5P
Molecular Weight326.33 g/mol
Exact Mass326.13
IUPAC Nameethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C(\Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H23O5P/c1-4-19-16(17)13-15(12-14-10-8-7-9-11-14)22(18,20-5-2)21-6-3/h7-11,13H,4-6,12H2,1-3H3/b15-13+
InChIKeyUAOAAXSTVRKVOF-FYWRMAATSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
CID 132534044
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
3-diethoxyphosphoryl-1-phenylpent-4-en-2-one
CID 15396204
N-(2,2-dichloro-1-diethoxyphosphorylethenyl)-2-phenylacetamide
CID 7090611
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate (CID 13288536) is ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate is CCOC(=O)/C=C(\Cc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate?
The InChIKey is UAOAAXSTVRKVOF-FYWRMAATSA-N. The full InChI is InChI=1S/C16H23O5P/c1-4-19-16(17)13-15(12-14-10-8-7-9-11-14)22(18,20-5-2)21-6-3/h7-11,13H,4-6,12H2,1-3H3/b15-13+.
What are the key properties of ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate?
ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate has a molecular weight of 326.33 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate is sourced from PubChem (CID 13288536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).