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

C22H25F5NO6P — CID 166913830

IUPAC2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate
SMILESCOC(C)COC(=O)CNP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H25F5NO6P/c1-12(31-5)11-32-15(29)10-28-35(30,33-14-8-6-13(7-9-14)22(2,3)4)34-21-19(26)17(24)16(23)18(25)20(21)27/h6-9,12H,10-11H2,1-5H3,(H,28,30)
InChIKeyLYVICMUSVGMIPU-UHFFFAOYSA-N
MW525.41 g/mol
LogP5.41
Rot. Bonds10

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

2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate (PubChem CID 166913830) has the molecular formula C22H25F5NO6P and a molecular weight of 525.41 g/mol. Its IUPAC name is 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate.

Molecular Properties

Compound Name2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate
PubChem CID166913830
Molecular FormulaC22H25F5NO6P
Molecular Weight525.41 g/mol
Exact Mass525.13
IUPAC Name2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate
SMILESCOC(C)COC(=O)CNP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H25F5NO6P/c1-12(31-5)11-32-15(29)10-28-35(30,33-14-8-6-13(7-9-14)22(2,3)4)34-21-19(26)17(24)16(23)18(25)20(21)27/h6-9,12H,10-11H2,1-5H3,(H,28,30)
InChIKeyLYVICMUSVGMIPU-UHFFFAOYSA-N
XLogP5.41
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
The IUPAC name of 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate (CID 166913830) is 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate.
What is the SMILES notation for 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
The canonical SMILES for 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate is COC(C)COC(=O)CNP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
The InChIKey is LYVICMUSVGMIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5NO6P/c1-12(31-5)11-32-15(29)10-28-35(30,33-14-8-6-13(7-9-14)22(2,3)4)34-21-19(26)17(24)16(23)18(25)20(21)27/h6-9,12H,10-11H2,1-5H3,(H,28,30).
What are the key properties of 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate?
2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate has a molecular weight of 525.41 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl 2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 166913830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).