(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid

C14H19O5P — CID 87453545

IUPAC(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
SMILESCCOP(=O)(C/C(=C/C(=O)O)c1ccccc1)OCC
InChIInChI=1S/C14H19O5P/c1-3-18-20(17,19-4-2)11-13(10-14(15)16)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,15,16)/b13-10-
InChIKeyFRONJOKIDDMKAX-RAXLEYEMSA-N
MW298.28 g/mol
LogP3.42
Rot. Bonds8

About (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid

(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid (PubChem CID 87453545) has the molecular formula C14H19O5P and a molecular weight of 298.28 g/mol. Its IUPAC name is (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
PubChem CID87453545
Molecular FormulaC14H19O5P
Molecular Weight298.28 g/mol
Exact Mass298.10
IUPAC Name(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
SMILESCCOP(=O)(C/C(=C/C(=O)O)c1ccccc1)OCC
InChIInChI=1S/C14H19O5P/c1-3-18-20(17,19-4-2)11-13(10-14(15)16)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,15,16)/b13-10-
InChIKeyFRONJOKIDDMKAX-RAXLEYEMSA-N
XLogP3.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(diethoxyphosphorylmethyl)-N-prop-2-enylbenzamide
CID 2173614
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
N-diethoxyphosphinothioylbenzamide
CID 131847254
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
2-diethoxyphosphoryl-1-naphthalen-2-ylethanone
CID 177460457
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
3-ethoxy-5-phenylhexa-2,4-dienoic acid
CID 71373190
2-[ethoxy(phenyl)phosphoryl]-1-phenylethanone
CID 929448
2-diethoxyphosphoryl-N-(1-phenylethyl)acetamide
CID 56955836
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886

Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid?
The IUPAC name of (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid (CID 87453545) is (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid.
What is the SMILES notation for (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid?
The canonical SMILES for (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid is CCOP(=O)(C/C(=C/C(=O)O)c1ccccc1)OCC.
What is the InChIKey of (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid?
The InChIKey is FRONJOKIDDMKAX-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H19O5P/c1-3-18-20(17,19-4-2)11-13(10-14(15)16)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,15,16)/b13-10-.
What are the key properties of (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid?
(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid has a molecular weight of 298.28 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid is sourced from PubChem (CID 87453545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).