ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate

C19H26FO7P — CID 170053792

IUPACethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(F)c(CCOC(=O)CP(=O)(OCC)OCC)c1
InChIInChI=1S/C19H26FO7P/c1-4-24-18(21)10-8-15-7-9-17(20)16(13-15)11-12-25-19(22)14-28(23,26-5-2)27-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3/b10-8+
InChIKeyLFWJDUUWKIRNPC-CSKARUKUSA-N
MW416.38 g/mol
LogP3.75
Rot. Bonds12

About ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate (PubChem CID 170053792) has the molecular formula C19H26FO7P and a molecular weight of 416.38 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate
PubChem CID170053792
Molecular FormulaC19H26FO7P
Molecular Weight416.38 g/mol
Exact Mass416.14
IUPAC Nameethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(F)c(CCOC(=O)CP(=O)(OCC)OCC)c1
InChIInChI=1S/C19H26FO7P/c1-4-24-18(21)10-8-15-7-9-17(20)16(13-15)11-12-25-19(22)14-28(23,26-5-2)27-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3/b10-8+
InChIKeyLFWJDUUWKIRNPC-CSKARUKUSA-N
XLogP3.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516
ethyl 2-diethoxyphosphorylacetate
CID 10911236
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
sodium;ethyl (E)-3-[4-amino-3-(methylamino)phenyl]prop-2-enoate;ethyl 2-diethoxyphosphorylacetate;ethyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate;ethyl (E)-3-[3-(methylamino)-4-nitrophenyl]prop-2-enoate;3-fluoro-4-nitrobenzaldehyde;hydride;methanamine;methane
CID 161279337
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate (CID 170053792) is ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(F)c(CCOC(=O)CP(=O)(OCC)OCC)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate?
The InChIKey is LFWJDUUWKIRNPC-CSKARUKUSA-N. The full InChI is InChI=1S/C19H26FO7P/c1-4-24-18(21)10-8-15-7-9-17(20)16(13-15)11-12-25-19(22)14-28(23,26-5-2)27-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3/b10-8+.
What are the key properties of ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate has a molecular weight of 416.38 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(2-diethoxyphosphorylacetyl)oxyethyl]-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 170053792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).