(2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate

C20H22F3NO3 — CID 23190648

IUPAC(2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(F)nc2F)cc1
InChIInChI=1S/C20H22F3NO3/c1-2-3-4-5-6-7-12-26-15-10-8-14(9-11-15)20(25)27-17-13-16(21)18(22)24-19(17)23/h8-11,13H,2-7,12H2,1H3
InChIKeyWEKCKGHLNFHNDS-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.46
Rot. Bonds10

About (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate

(2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate (PubChem CID 23190648) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate.

Molecular Properties

Compound Name(2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate
PubChem CID23190648
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name(2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(F)nc2F)cc1
InChIInChI=1S/C20H22F3NO3/c1-2-3-4-5-6-7-12-26-15-10-8-14(9-11-15)20(25)27-17-13-16(21)18(22)24-19(17)23/h8-11,13H,2-7,12H2,1H3
InChIKeyWEKCKGHLNFHNDS-UHFFFAOYSA-N
XLogP5.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883

Frequently Asked Questions

What is the IUPAC name of (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate?
The IUPAC name of (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate (CID 23190648) is (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate.
What is the SMILES notation for (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate?
The canonical SMILES for (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(F)nc2F)cc1.
What is the InChIKey of (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate?
The InChIKey is WEKCKGHLNFHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-2-3-4-5-6-7-12-26-15-10-8-14(9-11-15)20(25)27-17-13-16(21)18(22)24-19(17)23/h8-11,13H,2-7,12H2,1H3.
What are the key properties of (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate?
(2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate has a molecular weight of 381.39 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate is sourced from PubChem (CID 23190648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).