[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate

C23H13F15O4 — CID 101257055

IUPAC[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate
SMILESO=C(OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H13F15O4/c24-17(25,18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38)11-41-16(40)14(12-7-3-1-4-8-12)42-15(39)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyCPPXIIPLFRPICC-UHFFFAOYSA-N
MW638.32 g/mol
LogP7.50
Rot. Bonds11

About [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate

[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate (PubChem CID 101257055) has the molecular formula C23H13F15O4 and a molecular weight of 638.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate
PubChem CID101257055
Molecular FormulaC23H13F15O4
Molecular Weight638.32 g/mol
Exact Mass638.06
IUPAC Name[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate
SMILESO=C(OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H13F15O4/c24-17(25,18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38)11-41-16(40)14(12-7-3-1-4-8-12)42-15(39)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyCPPXIIPLFRPICC-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.32
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
CID 101257070
2,2,3,3,4,4,4-heptafluorobutyl 2,2-diphenylacetate
CID 4086856
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
(2-oxo-2-phenoxy-1-phenylethyl) benzoate
CID 57212874
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate
CID 156765834
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate?
The IUPAC name of [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate (CID 101257055) is [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate?
The canonical SMILES for [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate is O=C(OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate?
The InChIKey is CPPXIIPLFRPICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F15O4/c24-17(25,18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38)11-41-16(40)14(12-7-3-1-4-8-12)42-15(39)13-9-5-2-6-10-13/h1-10,14H,11H2.
What are the key properties of [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate?
[2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate has a molecular weight of 638.32 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-1-phenylethyl] benzoate is sourced from PubChem (CID 101257055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).