1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone

C26H18F16O5 — CID 58419184

IUPAC1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone
SMILESCCc1cccc(CC(=O)c2cc(OC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc(C(C)=O)c2)c1
InChIInChI=1S/C26H18F16O5/c1-3-13-5-4-6-14(7-13)8-18(44)16-9-15(12(2)43)10-17(11-16)45-20(28,29)19(27)46-26(41,42)22(32,24(36,37)38)47-25(39,40)21(30,31)23(33,34)35/h4-7,9-11,19H,3,8H2,1-2H3
InChIKeyYOGFSSWSXPSXJS-UHFFFAOYSA-N
MW714.39 g/mol
LogP8.79
Rot. Bonds14

About 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone

1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone (PubChem CID 58419184) has the molecular formula C26H18F16O5 and a molecular weight of 714.39 g/mol. Its IUPAC name is 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone
PubChem CID58419184
Molecular FormulaC26H18F16O5
Molecular Weight714.39 g/mol
Exact Mass714.09
IUPAC Name1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone
SMILESCCc1cccc(CC(=O)c2cc(OC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc(C(C)=O)c2)c1
InChIInChI=1S/C26H18F16O5/c1-3-13-5-4-6-14(7-13)8-18(44)16-9-15(12(2)43)10-17(11-16)45-20(28,29)19(27)46-26(41,42)22(32,24(36,37)38)47-25(39,40)21(30,31)23(33,34)35/h4-7,9-11,19H,3,8H2,1-2H3
InChIKeyYOGFSSWSXPSXJS-UHFFFAOYSA-N
XLogP8.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.39
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone?
The IUPAC name of 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone (CID 58419184) is 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone.
What is the SMILES notation for 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone?
The canonical SMILES for 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone is CCc1cccc(CC(=O)c2cc(OC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc(C(C)=O)c2)c1.
What is the InChIKey of 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone?
The InChIKey is YOGFSSWSXPSXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F16O5/c1-3-13-5-4-6-14(7-13)8-18(44)16-9-15(12(2)43)10-17(11-16)45-20(28,29)19(27)46-26(41,42)22(32,24(36,37)38)47-25(39,40)21(30,31)23(33,34)35/h4-7,9-11,19H,3,8H2,1-2H3.
What are the key properties of 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone?
1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone has a molecular weight of 714.39 g/mol, XLogP of 8.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-5-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]phenyl]-2-(3-ethylphenyl)ethanone is sourced from PubChem (CID 58419184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).