propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate

C19H17F5NO5P — CID 129121078

IUPACpropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate
SMILESCC(C)OC(=O)[C@H](C)/N=C/P(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5NO5P/c1-10(2)28-19(26)11(3)25-9-31(27,29-12-7-5-4-6-8-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h4-11H,1-3H3/b25-9+/t11-,31?/m0/s1
InChIKeyQXLZZFGKALBZEF-HSLOOCGKSA-N
MW465.31 g/mol
LogP5.40
Rot. Bonds8

About propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate (PubChem CID 129121078) has the molecular formula C19H17F5NO5P and a molecular weight of 465.31 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate
PubChem CID129121078
Molecular FormulaC19H17F5NO5P
Molecular Weight465.31 g/mol
Exact Mass465.08
IUPAC Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate
SMILESCC(C)OC(=O)[C@H](C)/N=C/P(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H17F5NO5P/c1-10(2)28-19(26)11(3)25-9-31(27,29-12-7-5-4-6-8-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h4-11H,1-3H3/b25-9+/t11-,31?/m0/s1
InChIKeyQXLZZFGKALBZEF-HSLOOCGKSA-N
XLogP5.40
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.31
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate with MolForge

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Related Compounds

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 (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 163830572
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten
CID 140741005
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]methylideneamino]propanoate
CID 129281212
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 123297384

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate (CID 129121078) is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate is CC(C)OC(=O)[C@H](C)/N=C/P(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate?
The InChIKey is QXLZZFGKALBZEF-HSLOOCGKSA-N. The full InChI is InChI=1S/C19H17F5NO5P/c1-10(2)28-19(26)11(3)25-9-31(27,29-12-7-5-4-6-8-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h4-11H,1-3H3/b25-9+/t11-,31?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate?
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate has a molecular weight of 465.31 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate is sourced from PubChem (CID 129121078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).