2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

C26H27O3S+ — CID 169017123

IUPAC2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
SMILESC#Cc1ccc[s+]1-c1cc(C)c(OCC(=O)OC(C)(C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C26H27O3S/c1-7-22-9-8-14-30(22)23-15-19(3)25(20(4)16-23)28-17-24(27)29-26(5,6)21-12-10-18(2)11-13-21/h1,8-16H,17H2,2-6H3/q+1
InChIKeyZGECYSLPRORLJH-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.19
Rot. Bonds6

About 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (PubChem CID 169017123) has the molecular formula C26H27O3S+ and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Name2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
PubChem CID169017123
Molecular FormulaC26H27O3S+
Molecular Weight419.57 g/mol
Exact Mass419.17
IUPAC Name2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
SMILESC#Cc1ccc[s+]1-c1cc(C)c(OCC(=O)OC(C)(C)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C26H27O3S/c1-7-22-9-8-14-30(22)23-15-19(3)25(20(4)16-23)28-17-24(27)29-26(5,6)21-12-10-18(2)11-13-21/h1,8-16H,17H2,2-6H3/q+1
InChIKeyZGECYSLPRORLJH-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate with MolForge

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Related Compounds

2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017875
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 169017334
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050993
tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[4-(2,3-dimethylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169050839
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051309
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050537
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The IUPAC name of 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (CID 169017123) is 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The canonical SMILES for 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is C#Cc1ccc[s+]1-c1cc(C)c(OCC(=O)OC(C)(C)c2ccc(C)cc2)c(C)c1.
What is the InChIKey of 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The InChIKey is ZGECYSLPRORLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O3S/c1-7-22-9-8-14-30(22)23-15-19(3)25(20(4)16-23)28-17-24(27)29-26(5,6)21-12-10-18(2)11-13-21/h1,8-16H,17H2,2-6H3/q+1.
What are the key properties of 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate has a molecular weight of 419.57 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 169017123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).