4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate

C17H17F7O4 — CID 91743507

IUPAC4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H17F7O4/c1-2-3-4-9-27-13(25)11-5-7-12(8-6-11)14(26)28-10-15(18,19)16(20,21)17(22,23)24/h5-8H,2-4,9-10H2,1H3
InChIKeyWKCXVGTYCRCOOZ-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.02
Rot. Bonds9

About 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate

4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate (PubChem CID 91743507) has the molecular formula C17H17F7O4 and a molecular weight of 418.31 g/mol. Its IUPAC name is 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
PubChem CID91743507
Molecular FormulaC17H17F7O4
Molecular Weight418.31 g/mol
Exact Mass418.10
IUPAC Name4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H17F7O4/c1-2-3-4-9-27-13(25)11-5-7-12(8-6-11)14(26)28-10-15(18,19)16(20,21)17(22,23)24/h5-8H,2-4,9-10H2,1H3
InChIKeyWKCXVGTYCRCOOZ-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
2-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91720856
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate (CID 91743507) is 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate is CCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The InChIKey is WKCXVGTYCRCOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F7O4/c1-2-3-4-9-27-13(25)11-5-7-12(8-6-11)14(26)28-10-15(18,19)16(20,21)17(22,23)24/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate?
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate has a molecular weight of 418.31 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91743507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).