methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate

C26H28F3NO4S — CID 91559013

IUPACmethyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(OCCCc2nc(-c3ccccc3C(F)(F)F)cs2)c(C)c1C
InChIInChI=1S/C26H28F3NO4S/c1-16-17(2)22(34-25(3,4)24(31)32-5)13-12-21(16)33-14-8-11-23-30-20(15-35-23)18-9-6-7-10-19(18)26(27,28)29/h6-7,9-10,12-13,15H,8,11,14H2,1-5H3
InChIKeyZESDREBHGAVUTK-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.79
Rot. Bonds9

About methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate

methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate (PubChem CID 91559013) has the molecular formula C26H28F3NO4S and a molecular weight of 507.57 g/mol. Its IUPAC name is methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate
PubChem CID91559013
Molecular FormulaC26H28F3NO4S
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Namemethyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(OCCCc2nc(-c3ccccc3C(F)(F)F)cs2)c(C)c1C
InChIInChI=1S/C26H28F3NO4S/c1-16-17(2)22(34-25(3,4)24(31)32-5)13-12-21(16)33-14-8-11-23-30-20(15-35-23)18-9-6-7-10-19(18)26(27,28)29/h6-7,9-10,12-13,15H,8,11,14H2,1-5H3
InChIKeyZESDREBHGAVUTK-UHFFFAOYSA-N
XLogP6.79
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate (CID 91559013) is methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(OCCCc2nc(-c3ccccc3C(F)(F)F)cs2)c(C)c1C.
What is the InChIKey of methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate?
The InChIKey is ZESDREBHGAVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4S/c1-16-17(2)22(34-25(3,4)24(31)32-5)13-12-21(16)33-14-8-11-23-30-20(15-35-23)18-9-6-7-10-19(18)26(27,28)29/h6-7,9-10,12-13,15H,8,11,14H2,1-5H3.
What are the key properties of methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate?
methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate has a molecular weight of 507.57 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dimethyl-4-[3-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 91559013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).