(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate

C22H32F4O3 — CID 177191744

IUPAC(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCCC(O)CC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H32F4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(27)14-19(28)29-22-20(25)17(23)15-18(24)21(22)26/h15-16,27H,2-14H2,1H3
InChIKeyAMKFUTDDBXVQAA-UHFFFAOYSA-N
MW420.49 g/mol
LogP6.60
Rot. Bonds15

About (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate

(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate (PubChem CID 177191744) has the molecular formula C22H32F4O3 and a molecular weight of 420.49 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate
PubChem CID177191744
Molecular FormulaC22H32F4O3
Molecular Weight420.49 g/mol
Exact Mass420.23
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCCC(O)CC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H32F4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(27)14-19(28)29-22-20(25)17(23)15-18(24)21(22)26/h15-16,27H,2-14H2,1H3
InChIKeyAMKFUTDDBXVQAA-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

octadecyl 3-hydroxydocosanoate
CID 139650749
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
dodecanoyl 3-hydroxytetradecanoate
CID 175532519
phenyl 3-hydroxyheptanoate
CID 174418768
3-hydroxyoctanoic acid
CID 159718411
butan-2-yl 3-hydroxynonanoate
CID 3021445
octadecyl 3,7-dihydroxyheptanoate
CID 174306119
molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate
CID 171841645
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate
CID 171841436
methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate (CID 177191744) is (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate is CCCCCCCCCCCCCC(O)CC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate?
The InChIKey is AMKFUTDDBXVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(27)14-19(28)29-22-20(25)17(23)15-18(24)21(22)26/h15-16,27H,2-14H2,1H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate?
(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate has a molecular weight of 420.49 g/mol, XLogP of 6.60, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate is sourced from PubChem (CID 177191744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).