methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate

C26H28F3NO4S — CID 68616602

IUPACmethyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(Cc1c(C)cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)OC
InChIInChI=1S/C26H28F3NO4S/c1-6-33-22(25(31)32-5)13-21-15(2)11-20(12-16(21)3)34-14-23-17(4)30-24(35-23)18-7-9-19(10-8-18)26(27,28)29/h7-12,22H,6,13-14H2,1-5H3
InChIKeyQZZOBCFZOQICMN-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.45
Rot. Bonds9

About methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate

methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate (PubChem CID 68616602) has the molecular formula C26H28F3NO4S and a molecular weight of 507.57 g/mol. Its IUPAC name is methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
PubChem CID68616602
Molecular FormulaC26H28F3NO4S
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Namemethyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(Cc1c(C)cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)OC
InChIInChI=1S/C26H28F3NO4S/c1-6-33-22(25(31)32-5)13-21-15(2)11-20(12-16(21)3)34-14-23-17(4)30-24(35-23)18-7-9-19(10-8-18)26(27,28)29/h7-12,22H,6,13-14H2,1-5H3
InChIKeyQZZOBCFZOQICMN-UHFFFAOYSA-N
XLogP6.45
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 ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl 3-ethoxy-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 157267984
methyl 2-amino-3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoate
CID 170883578
methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate
CID 68616442
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
CID 20720987
ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate
CID 68617186
3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 68616726
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid
CID 10152577
(2-ethoxy-2-oxoethyl) 2-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-indole-3-carboxylate
CID 10174830
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate (CID 68616602) is methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate is CCOC(Cc1c(C)cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)OC.
What is the InChIKey of methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is QZZOBCFZOQICMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4S/c1-6-33-22(25(31)32-5)13-21-15(2)11-20(12-16(21)3)34-14-23-17(4)30-24(35-23)18-7-9-19(10-8-18)26(27,28)29/h7-12,22H,6,13-14H2,1-5H3.
What are the key properties of methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate?
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 507.57 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 68616602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).