oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium

C18H16F5NO5P+ — CID 87166673

IUPACoxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium
SMILESCC(C)OC(=O)C(C)N(Oc1ccccc1)[P+](=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H16F5NO5P/c1-9(2)27-18(25)10(3)24(28-11-7-5-4-6-8-11)30(26)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3/q+1
InChIKeyTURVNYKOSNEVAA-UHFFFAOYSA-N
MW452.29 g/mol
LogP5.05
Rot. Bonds8

About oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium

oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium (PubChem CID 87166673) has the molecular formula C18H16F5NO5P+ and a molecular weight of 452.29 g/mol. Its IUPAC name is oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium.

Molecular Properties

Compound Nameoxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium
PubChem CID87166673
Molecular FormulaC18H16F5NO5P+
Molecular Weight452.29 g/mol
Exact Mass452.07
IUPAC Nameoxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium
SMILESCC(C)OC(=O)C(C)N(Oc1ccccc1)[P+](=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H16F5NO5P/c1-9(2)27-18(25)10(3)24(28-11-7-5-4-6-8-11)30(26)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3/q+1
InChIKeyTURVNYKOSNEVAA-UHFFFAOYSA-N
XLogP5.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.29
LogP ≤ 55.05
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
The IUPAC name of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium (CID 87166673) is oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium.
What is the SMILES notation for oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
The canonical SMILES for oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium is CC(C)OC(=O)C(C)N(Oc1ccccc1)[P+](=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
The InChIKey is TURVNYKOSNEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5NO5P/c1-9(2)27-18(25)10(3)24(28-11-7-5-4-6-8-11)30(26)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3/q+1.
What are the key properties of oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium?
oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium has a molecular weight of 452.29 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[(1-oxo-1-propan-2-yloxypropan-2-yl)-phenoxyamino]-(2,3,4,5,6-pentafluorophenoxy)phosphanium is sourced from PubChem (CID 87166673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).