6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one

C19H17F5NO5P — CID 123730858

IUPAC6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one
SMILESCc1ccc2cc1COP(=O)(Oc1c(F)c(F)c(F)c(F)c1F)NC(C)C(=O)OC2C
InChIInChI=1S/C19H17F5NO5P/c1-8-4-5-11-6-12(8)7-28-31(27,25-9(2)19(26)29-10(11)3)30-18-16(23)14(21)13(20)15(22)17(18)24/h4-6,9-10H,7H2,1-3H3,(H,25,27)
InChIKeyXTELIHPWORINGJ-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.99
Rot. Bonds2

About 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one

6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one (PubChem CID 123730858) has the molecular formula C19H17F5NO5P and a molecular weight of 465.31 g/mol. Its IUPAC name is 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one.

Molecular Properties

Compound Name6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one
PubChem CID123730858
Molecular FormulaC19H17F5NO5P
Molecular Weight465.31 g/mol
Exact Mass465.08
IUPAC Name6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one
SMILESCc1ccc2cc1COP(=O)(Oc1c(F)c(F)c(F)c(F)c1F)NC(C)C(=O)OC2C
InChIInChI=1S/C19H17F5NO5P/c1-8-4-5-11-6-12(8)7-28-31(27,25-9(2)19(26)29-10(11)3)30-18-16(23)14(21)13(20)15(22)17(18)24/h4-6,9-10H,7H2,1-3H3,(H,25,27)
InChIKeyXTELIHPWORINGJ-UHFFFAOYSA-N
XLogP4.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.99
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 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one?
The IUPAC name of 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one (CID 123730858) is 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one.
What is the SMILES notation for 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one?
The canonical SMILES for 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one is Cc1ccc2cc1COP(=O)(Oc1c(F)c(F)c(F)c(F)c1F)NC(C)C(=O)OC2C.
What is the InChIKey of 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one?
The InChIKey is XTELIHPWORINGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5NO5P/c1-8-4-5-11-6-12(8)7-28-31(27,25-9(2)19(26)29-10(11)3)30-18-16(23)14(21)13(20)15(22)17(18)24/h4-6,9-10H,7H2,1-3H3,(H,25,27).
What are the key properties of 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one?
6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one has a molecular weight of 465.31 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,13-trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4λ5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one is sourced from PubChem (CID 123730858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).