2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate

C24H24F8O3 — CID 19776078

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C24H24F8O3/c1-2-3-4-5-14-34-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(33)35-15-22(27,28)24(31,32)23(29,30)21(25)26/h6-13,21H,2-5,14-15H2,1H3
InChIKeyMDNKBFGIPJJDHY-UHFFFAOYSA-N
MW512.44 g/mol
LogP7.64
Rot. Bonds13

About 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate

2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate (PubChem CID 19776078) has the molecular formula C24H24F8O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
PubChem CID19776078
Molecular FormulaC24H24F8O3
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C24H24F8O3/c1-2-3-4-5-14-34-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(33)35-15-22(27,28)24(31,32)23(29,30)21(25)26/h6-13,21H,2-5,14-15H2,1H3
InChIKeyMDNKBFGIPJJDHY-UHFFFAOYSA-N
XLogP7.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate
CID 100965845
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
CID 21180058
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
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
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate (CID 19776078) is 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate is CCCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate?
The InChIKey is MDNKBFGIPJJDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F8O3/c1-2-3-4-5-14-34-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(33)35-15-22(27,28)24(31,32)23(29,30)21(25)26/h6-13,21H,2-5,14-15H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate?
2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate has a molecular weight of 512.44 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate is sourced from PubChem (CID 19776078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).