butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate

C23H28F3NO4 — CID 139807732

IUPACbutyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate
SMILESCCCCOC(=O)C(C)(CCCC)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H28F3NO4/c1-4-6-14-22(3,21(28)29-15-7-5-2)31-19-11-9-18(10-12-19)30-20-13-8-17(16-27-20)23(24,25)26/h8-13,16H,4-7,14-15H2,1-3H3
InChIKeyTXISNEFNQLQRTA-UHFFFAOYSA-N
MW439.47 g/mol
LogP6.56
Rot. Bonds11

About butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate

butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate (PubChem CID 139807732) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate.

Molecular Properties

Compound Namebutyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate
PubChem CID139807732
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Namebutyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate
SMILESCCCCOC(=O)C(C)(CCCC)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H28F3NO4/c1-4-6-14-22(3,21(28)29-15-7-5-2)31-19-11-9-18(10-12-19)30-20-13-8-17(16-27-20)23(24,25)26/h8-13,16H,4-7,14-15H2,1-3H3
InChIKeyTXISNEFNQLQRTA-UHFFFAOYSA-N
XLogP6.56
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate with MolForge

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Related Compounds

butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
CID 150451015
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
methyl 2-methyl-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176606
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
CID 57455852
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 27873697
methyl 3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 27006966
ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 161046198
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 99771190

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate?
The IUPAC name of butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate (CID 139807732) is butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate.
What is the SMILES notation for butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate?
The canonical SMILES for butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate is CCCCOC(=O)C(C)(CCCC)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate?
The InChIKey is TXISNEFNQLQRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO4/c1-4-6-14-22(3,21(28)29-15-7-5-2)31-19-11-9-18(10-12-19)30-20-13-8-17(16-27-20)23(24,25)26/h8-13,16H,4-7,14-15H2,1-3H3.
What are the key properties of butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate?
butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate has a molecular weight of 439.47 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate is sourced from PubChem (CID 139807732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).