diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate

C21H19F11O4 — CID 164682768

IUPACdiethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1
InChIInChI=1S/C21H19F11O4/c1-3-35-14(33)13(15(34)36-4-2)12(11-8-6-5-7-9-11)10-16(22)17(23,24)19(27,28)21(31,32)20(29,30)18(16,25)26/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyCLDZJQZBVAHJGI-UHFFFAOYSA-N
MW544.36 g/mol
LogP5.80
Rot. Bonds8

About diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate

diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate (PubChem CID 164682768) has the molecular formula C21H19F11O4 and a molecular weight of 544.36 g/mol. Its IUPAC name is diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate
PubChem CID164682768
Molecular FormulaC21H19F11O4
Molecular Weight544.36 g/mol
Exact Mass544.11
IUPAC Namediethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1
InChIInChI=1S/C21H19F11O4/c1-3-35-14(33)13(15(34)36-4-2)12(11-8-6-5-7-9-11)10-16(22)17(23,24)19(27,28)21(31,32)20(29,30)18(16,25)26/h5-9,12-13H,3-4,10H2,1-2H3
InChIKeyCLDZJQZBVAHJGI-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.36
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate (CID 164682768) is diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1ccccc1.
What is the InChIKey of diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate?
The InChIKey is CLDZJQZBVAHJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F11O4/c1-3-35-14(33)13(15(34)36-4-2)12(11-8-6-5-7-9-11)10-16(22)17(23,24)19(27,28)21(31,32)20(29,30)18(16,25)26/h5-9,12-13H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate?
diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate has a molecular weight of 544.36 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-phenyl-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]propanedioate is sourced from PubChem (CID 164682768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).