ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

C18H17F5NO5P — CID 146161378

IUPACethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)(C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H17F5NO5P/c1-4-27-17(25)18(2,3)24-30(26,28-10-8-6-5-7-9-10)29-16-14(22)12(20)11(19)13(21)15(16)23/h5-9H,4H2,1-3H3,(H,24,26)/t30-/m0/s1
InChIKeyHEEYLWLMOTVEAT-PMERELPUSA-N
MW453.30 g/mol
LogP4.88
Rot. Bonds8

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

ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 146161378) has the molecular formula C18H17F5NO5P and a molecular weight of 453.30 g/mol. Its IUPAC name is ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID146161378
Molecular FormulaC18H17F5NO5P
Molecular Weight453.30 g/mol
Exact Mass453.08
IUPAC Nameethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)(C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H17F5NO5P/c1-4-27-17(25)18(2,3)24-30(26,28-10-8-6-5-7-9-10)29-16-14(22)12(20)11(19)13(21)15(16)23/h5-9H,4H2,1-3H3,(H,24,26)/t30-/m0/s1
InChIKeyHEEYLWLMOTVEAT-PMERELPUSA-N
XLogP4.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 146161378) is ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is CCOC(=O)C(C)(C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is HEEYLWLMOTVEAT-PMERELPUSA-N. The full InChI is InChI=1S/C18H17F5NO5P/c1-4-27-17(25)18(2,3)24-30(26,28-10-8-6-5-7-9-10)29-16-14(22)12(20)11(19)13(21)15(16)23/h5-9H,4H2,1-3H3,(H,24,26)/t30-/m0/s1.
What are the key properties of ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 453.30 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 146161378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).