(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

C17H9F17O4 — CID 163055071

IUPAC(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESCCc1ccc(OC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H9F17O4/c1-2-7-3-5-8(6-4-7)36-9(35)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-6H,2H2,1H3/t10-,12-/m0/s1
InChIKeyYOPYYNBMEADHQG-JQWIXIFHSA-N
MW600.22 g/mol
LogP7.03
Rot. Bonds9

About (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 163055071) has the molecular formula C17H9F17O4 and a molecular weight of 600.22 g/mol. Its IUPAC name is (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

Compound Name(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
PubChem CID163055071
Molecular FormulaC17H9F17O4
Molecular Weight600.22 g/mol
Exact Mass600.02
IUPAC Name(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
SMILESCCc1ccc(OC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H9F17O4/c1-2-7-3-5-8(6-4-7)36-9(35)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-6H,2H2,1H3/t10-,12-/m0/s1
InChIKeyYOPYYNBMEADHQG-JQWIXIFHSA-N
XLogP7.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.22
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The IUPAC name of (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 163055071) is (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.
What is the SMILES notation for (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The canonical SMILES for (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is CCc1ccc(OC(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
The InChIKey is YOPYYNBMEADHQG-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H9F17O4/c1-2-7-3-5-8(6-4-7)36-9(35)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h3-6H,2H2,1H3/t10-,12-/m0/s1.
What are the key properties of (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?
(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 600.22 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 163055071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).