methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate

C19H19F5NO4P — CID 166914064

IUPACmethyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate
SMILESCOC(=O)CNP(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H19F5NO4P/c1-19(2,3)10-5-7-11(8-6-10)28-30(25-9-12(26)27-4)29-18-16(23)14(21)13(20)15(22)17(18)24/h5-8,25H,9H2,1-4H3
InChIKeyKQRLWZSDUHLINR-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.13
Rot. Bonds7

About methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate

methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate (PubChem CID 166914064) has the molecular formula C19H19F5NO4P and a molecular weight of 451.33 g/mol. Its IUPAC name is methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate
PubChem CID166914064
Molecular FormulaC19H19F5NO4P
Molecular Weight451.33 g/mol
Exact Mass451.10
IUPAC Namemethyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate
SMILESCOC(=O)CNP(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H19F5NO4P/c1-19(2,3)10-5-7-11(8-6-10)28-30(25-9-12(26)27-4)29-18-16(23)14(21)13(20)15(22)17(18)24/h5-8,25H,9H2,1-4H3
InChIKeyKQRLWZSDUHLINR-UHFFFAOYSA-N
XLogP5.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.13
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'}

Analyze methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate with MolForge

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Related Compounds

methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
methyl 2-[[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-(4-tert-butylphenoxy)phosphanyl]amino]acetate
CID 166913945
bis(4-tert-butylphenyl) propanedioate
CID 56991121
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166913911
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]acetate
CID 115233215
methyl 2-(2-fluoro-4-methoxyanilino)acetate
CID 82539689
2-(4-tert-butylphenoxy)acetyl chloride
CID 611195
methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate
CID 115174195
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate?
The IUPAC name of methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate (CID 166914064) is methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate?
The canonical SMILES for methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate is COC(=O)CNP(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate?
The InChIKey is KQRLWZSDUHLINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5NO4P/c1-19(2,3)10-5-7-11(8-6-10)28-30(25-9-12(26)27-4)29-18-16(23)14(21)13(20)15(22)17(18)24/h5-8,25H,9H2,1-4H3.
What are the key properties of methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate?
methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate has a molecular weight of 451.33 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphanyl]amino]acetate is sourced from PubChem (CID 166914064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).