but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

C19H17F5NO5P — CID 123297384

IUPACbut-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC=CCCOC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5NO5P/c1-3-4-10-28-19(26)11(2)25-31(27,29-12-8-6-5-7-9-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h3,5-9,11H,1,4,10H2,2H3,(H,25,27)
InChIKeyLWUMIIPWSLNTKC-UHFFFAOYSA-N
MW465.31 g/mol
LogP5.05
Rot. Bonds10

About but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 123297384) has the molecular formula C19H17F5NO5P and a molecular weight of 465.31 g/mol. Its IUPAC name is but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebut-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID123297384
Molecular FormulaC19H17F5NO5P
Molecular Weight465.31 g/mol
Exact Mass465.08
IUPAC Namebut-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC=CCCOC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5NO5P/c1-3-4-10-28-19(26)11(2)25-31(27,29-12-8-6-5-7-9-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h3,5-9,11H,1,4,10H2,2H3,(H,25,27)
InChIKeyLWUMIIPWSLNTKC-UHFFFAOYSA-N
XLogP5.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 123297384) is but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is C=CCCOC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is LWUMIIPWSLNTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5NO5P/c1-3-4-10-28-19(26)11(2)25-31(27,29-12-8-6-5-7-9-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h3,5-9,11H,1,4,10H2,2H3,(H,25,27).
What are the key properties of but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 465.31 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123297384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).