(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate

C20H24F4O3 — CID 154972317

IUPAC(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate
SMILESO=C(CCC(=O)C1CCCCCCCCC1)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C20H24F4O3/c21-14-12-15(22)19(24)20(18(14)23)27-17(26)11-10-16(25)13-8-6-4-2-1-3-5-7-9-13/h12-13H,1-11H2
InChIKeyPBFAHAPBKZRHAT-UHFFFAOYSA-N
MW388.40 g/mol
LogP5.64
Rot. Bonds5

About (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate

(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate (PubChem CID 154972317) has the molecular formula C20H24F4O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate
PubChem CID154972317
Molecular FormulaC20H24F4O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate
SMILESO=C(CCC(=O)C1CCCCCCCCC1)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C20H24F4O3/c21-14-12-15(22)19(24)20(18(14)23)27-17(26)11-10-16(25)13-8-6-4-2-1-3-5-7-9-13/h12-13H,1-11H2
InChIKeyPBFAHAPBKZRHAT-UHFFFAOYSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate (CID 154972317) is (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate is O=C(CCC(=O)C1CCCCCCCCC1)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate?
The InChIKey is PBFAHAPBKZRHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4O3/c21-14-12-15(22)19(24)20(18(14)23)27-17(26)11-10-16(25)13-8-6-4-2-1-3-5-7-9-13/h12-13H,1-11H2.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate?
(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate has a molecular weight of 388.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate is sourced from PubChem (CID 154972317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).