6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate

C20H8F6O6 — CID 139196940

IUPAC6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate
SMILESO=C(OCC#CC#CCOC(=O)Oc1c(F)cc(F)cc1F)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H8F6O6/c21-11-7-13(23)17(14(24)8-11)31-19(27)29-5-3-1-2-4-6-30-20(28)32-18-15(25)9-12(22)10-16(18)26/h7-10H,5-6H2
InChIKeyNLUCSMMNHQLZIC-UHFFFAOYSA-N
MW458.27 g/mol
LogP4.26
Rot. Bonds4

About 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate

6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate (PubChem CID 139196940) has the molecular formula C20H8F6O6 and a molecular weight of 458.27 g/mol. Its IUPAC name is 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate.

Molecular Properties

Compound Name6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate
PubChem CID139196940
Molecular FormulaC20H8F6O6
Molecular Weight458.27 g/mol
Exact Mass458.02
IUPAC Name6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate
SMILESO=C(OCC#CC#CCOC(=O)Oc1c(F)cc(F)cc1F)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H8F6O6/c21-11-7-13(23)17(14(24)8-11)31-19(27)29-5-3-1-2-4-6-30-20(28)32-18-15(25)9-12(22)10-16(18)26/h7-10H,5-6H2
InChIKeyNLUCSMMNHQLZIC-UHFFFAOYSA-N
XLogP4.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate?
The IUPAC name of 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate (CID 139196940) is 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate.
What is the SMILES notation for 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate?
The canonical SMILES for 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate is O=C(OCC#CC#CCOC(=O)Oc1c(F)cc(F)cc1F)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate?
The InChIKey is NLUCSMMNHQLZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6O6/c21-11-7-13(23)17(14(24)8-11)31-19(27)29-5-3-1-2-4-6-30-20(28)32-18-15(25)9-12(22)10-16(18)26/h7-10H,5-6H2.
What are the key properties of 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate?
6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate has a molecular weight of 458.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4,6-trifluorophenoxy)carbonyloxyhexa-2,4-diynyl (2,4,6-trifluorophenyl) carbonate is sourced from PubChem (CID 139196940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).