ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate

C17H24NO5P — CID 139267234

IUPACethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate
SMILESCCOC(=O)C(/C=C/P(=O)(OCC)OCC)=N\c1ccc(C)cc1
InChIInChI=1S/C17H24NO5P/c1-5-21-17(19)16(18-15-10-8-14(4)9-11-15)12-13-24(20,22-6-2)23-7-3/h8-13H,5-7H2,1-4H3/b13-12+,18-16-
InChIKeySIDPTGVKIRJJDK-JLTHHMQYSA-N
MW353.36 g/mol
LogP4.41
Rot. Bonds9

About ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate

ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate (PubChem CID 139267234) has the molecular formula C17H24NO5P and a molecular weight of 353.36 g/mol. Its IUPAC name is ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate
PubChem CID139267234
Molecular FormulaC17H24NO5P
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Nameethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate
SMILESCCOC(=O)C(/C=C/P(=O)(OCC)OCC)=N\c1ccc(C)cc1
InChIInChI=1S/C17H24NO5P/c1-5-21-17(19)16(18-15-10-8-14(4)9-11-15)12-13-24(20,22-6-2)23-7-3/h8-13H,5-7H2,1-4H3/b13-12+,18-16-
InChIKeySIDPTGVKIRJJDK-JLTHHMQYSA-N
XLogP4.41
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate?
The IUPAC name of ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate (CID 139267234) is ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate?
The canonical SMILES for ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate is CCOC(=O)C(/C=C/P(=O)(OCC)OCC)=N\c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate?
The InChIKey is SIDPTGVKIRJJDK-JLTHHMQYSA-N. The full InChI is InChI=1S/C17H24NO5P/c1-5-21-17(19)16(18-15-10-8-14(4)9-11-15)12-13-24(20,22-6-2)23-7-3/h8-13H,5-7H2,1-4H3/b13-12+,18-16-.
What are the key properties of ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate?
ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate has a molecular weight of 353.36 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-diethoxyphosphoryl-2-(4-methylphenyl)iminobut-3-enoate is sourced from PubChem (CID 139267234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).