butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate

C20H22F3NO3 — CID 150451015

IUPACbutyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
SMILESCCCCOC(=O)C(C)Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H22F3NO3/c1-3-4-11-26-19(25)14(2)12-15-5-8-17(9-6-15)27-18-10-7-16(13-24-18)20(21,22)23/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyHNULZWRZVXXIKT-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.41
Rot. Bonds8

About butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate

butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate (PubChem CID 150451015) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate.

Molecular Properties

Compound Namebutyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
PubChem CID150451015
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Namebutyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
SMILESCCCCOC(=O)C(C)Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H22F3NO3/c1-3-4-11-26-19(25)14(2)12-15-5-8-17(9-6-15)27-18-10-7-16(13-24-18)20(21,22)23/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyHNULZWRZVXXIKT-UHFFFAOYSA-N
XLogP5.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate
CID 139807732
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 11180979
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
2-amino-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-(2,4,5-trifluorophenyl)propanamide
CID 74394698
methyl 2-methyl-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176606
ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
CID 70489776
diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13325076
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
CID 57455852
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate?
The IUPAC name of butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate (CID 150451015) is butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate.
What is the SMILES notation for butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate?
The canonical SMILES for butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate is CCCCOC(=O)C(C)Cc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate?
The InChIKey is HNULZWRZVXXIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-3-4-11-26-19(25)14(2)12-15-5-8-17(9-6-15)27-18-10-7-16(13-24-18)20(21,22)23/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate?
butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate has a molecular weight of 381.39 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate is sourced from PubChem (CID 150451015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).