ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate

C17H26NO5P — CID 5379382

IUPACethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)C)cc1P(=O)(OCC)OCC
InChIInChI=1S/C17H26NO5P/c1-6-21-17(19)12-10-14-9-11-15(18(4)5)13-16(14)24(20,22-7-2)23-8-3/h9-13H,6-8H2,1-5H3/b12-10+
InChIKeyDIMUEXCWNYGPQE-ZRDIBKRKSA-N
MW355.37 g/mol
LogP3.22
Rot. Bonds9

About ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate

ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 5379382) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID5379382
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Nameethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)C)cc1P(=O)(OCC)OCC
InChIInChI=1S/C17H26NO5P/c1-6-21-17(19)12-10-14-9-11-15(18(4)5)13-16(14)24(20,22-7-2)23-8-3/h9-13H,6-8H2,1-5H3/b12-10+
InChIKeyDIMUEXCWNYGPQE-ZRDIBKRKSA-N
XLogP3.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Propanedioic acid, 2-((4-(dimethylamino)phenyl)methylene)-, 1,3-dimethyl ester
CID 54485307
Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
dimethyl 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedioate
CID 168270720
Mcaad-3
CID 168286603
Ethyl 2-Cyano-3-[4-(dimethylamino)phenyl]acrylate
CID 668189
ethyl (2Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 1550954
Ethyl 3-(4-(dimethylamino)phenyl)acrylate
CID 5376237
ethyl (E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enoate
CID 5388588
Ethyl alpha-cyano-4-(diethylamino)cinnamate
CID 43929
6-[(1E,3E)-4-(4-dimethylaminophenyl)buta-1,3-dienyl]-4-methoxy-pyran-2-one
CID 57395294
Methyl 4-(dimethylamino)cinnamate
CID 6440195
Ethyl alpha-cyano-4-(dimethylamino)cinnamate
CID 242544

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate (CID 5379382) is ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(C)C)cc1P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is DIMUEXCWNYGPQE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H26NO5P/c1-6-21-17(19)12-10-14-9-11-15(18(4)5)13-16(14)24(20,22-7-2)23-8-3/h9-13H,6-8H2,1-5H3/b12-10+.
What are the key properties of ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 355.37 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-diethoxyphosphoryl-4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 5379382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).