ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane

C32H40F3NO5S — CID 142844389

IUPACethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane
SMILESCCC.CCOC(=O)COc1ccc(OC(COSC(C)(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C29H32F3NO5S.C3H8/c1-6-35-27(34)18-36-25-15-14-22(16-19(25)2)38-26(17-37-39-28(3,4)5)24-9-7-8-23(33-24)20-10-12-21(13-11-20)29(30,31)32;1-3-2/h7-16,26H,6,17-18H2,1-5H3;3H2,1-2H3
InChIKeyQWUWQAUUXSVESZ-UHFFFAOYSA-N
MW607.73 g/mol
LogP9.02
Rot. Bonds11

About ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane

ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane (PubChem CID 142844389) has the molecular formula C32H40F3NO5S and a molecular weight of 607.73 g/mol. Its IUPAC name is ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane.

Molecular Properties

Compound Nameethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane
PubChem CID142844389
Molecular FormulaC32H40F3NO5S
Molecular Weight607.73 g/mol
Exact Mass607.26
IUPAC Nameethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane
SMILESCCC.CCOC(=O)COc1ccc(OC(COSC(C)(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C
InChIInChI=1S/C29H32F3NO5S.C3H8/c1-6-35-27(34)18-36-25-15-14-22(16-19(25)2)38-26(17-37-39-28(3,4)5)24-9-7-8-23(33-24)20-10-12-21(13-11-20)29(30,31)32;1-3-2/h7-16,26H,6,17-18H2,1-5H3;3H2,1-2H3
InChIKeyQWUWQAUUXSVESZ-UHFFFAOYSA-N
XLogP9.02
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane with MolForge

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Related Compounds

ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882
ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate
CID 142844379
2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
CID 58629810
[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
CID 90799911
3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 69211889
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 160691882
3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
CID 89319108
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 89319005
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol
CID 89319004

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane?
The IUPAC name of ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane (CID 142844389) is ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane.
What is the SMILES notation for ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane?
The canonical SMILES for ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane is CCC.CCOC(=O)COc1ccc(OC(COSC(C)(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1C.
What is the InChIKey of ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane?
The InChIKey is QWUWQAUUXSVESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO5S.C3H8/c1-6-35-27(34)18-36-25-15-14-22(16-19(25)2)38-26(17-37-39-28(3,4)5)24-9-7-8-23(33-24)20-10-12-21(13-11-20)29(30,31)32;1-3-2/h7-16,26H,6,17-18H2,1-5H3;3H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane?
ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane has a molecular weight of 607.73 g/mol, XLogP of 9.02, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane is sourced from PubChem (CID 142844389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).