ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate

C17H15N2O6P — CID 59360861

IUPACethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
SMILESCCOC(=O)/C(C#N)=N/OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H15N2O6P/c1-2-22-17(20)16(13-18)19-25-26(21,23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12H,2H2,1H3/b19-16+
InChIKeyPYFVLWWKDPMOAT-KNTRCKAVSA-N
MW374.29 g/mol
LogP3.71
Rot. Bonds8

About ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate

ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate (PubChem CID 59360861) has the molecular formula C17H15N2O6P and a molecular weight of 374.29 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
PubChem CID59360861
Molecular FormulaC17H15N2O6P
Molecular Weight374.29 g/mol
Exact Mass374.07
IUPAC Nameethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
SMILESCCOC(=O)/C(C#N)=N/OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H15N2O6P/c1-2-22-17(20)16(13-18)19-25-26(21,23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12H,2H2,1H3/b19-16+
InChIKeyPYFVLWWKDPMOAT-KNTRCKAVSA-N
XLogP3.71
TPSA107.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
CID 54285299
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
ethyl (2E)-2-[bis(dimethylamino)methoxyimino]-2-cyanoacetate
CID 73357406
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
CID 134943975
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
triphenyl phosphate;hydrate
CID 66881958
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate?
The IUPAC name of ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate (CID 59360861) is ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate is CCOC(=O)/C(C#N)=N/OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate?
The InChIKey is PYFVLWWKDPMOAT-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H15N2O6P/c1-2-22-17(20)16(13-18)19-25-26(21,23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12H,2H2,1H3/b19-16+.
What are the key properties of ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate?
ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate has a molecular weight of 374.29 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate is sourced from PubChem (CID 59360861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).