[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

C30H28ClO3S+ — CID 169050993

IUPAC[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccccc1Cl
InChIInChI=1S/C30H28ClO3S/c1-20-16-24(35-19-22(3)25-11-7-9-13-27(25)35)17-21(2)29(20)33-18-28(32)34-30(4,5)15-14-23-10-6-8-12-26(23)31/h6-13,16-17,19H,18H2,1-5H3/q+1
InChIKeyGCOUTEQYDVZHHR-UHFFFAOYSA-N
MW504.07 g/mol
LogP7.91
Rot. Bonds5

About [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (PubChem CID 169050993) has the molecular formula C30H28ClO3S+ and a molecular weight of 504.07 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
PubChem CID169050993
Molecular FormulaC30H28ClO3S+
Molecular Weight504.07 g/mol
Exact Mass503.14
IUPAC Name[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccccc1Cl
InChIInChI=1S/C30H28ClO3S/c1-20-16-24(35-19-22(3)25-11-7-9-13-27(25)35)17-21(2)29(20)33-18-28(32)34-30(4,5)15-14-23-10-6-8-12-26(23)31/h6-13,16-17,19H,18H2,1-5H3/q+1
InChIKeyGCOUTEQYDVZHHR-UHFFFAOYSA-N
XLogP7.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 57.91
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'}

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Related Compounds

[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
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051090
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-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051011
[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-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051101
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051270
2-(4-methylphenyl)propan-2-yl 2-[4-(2-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017123
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050660
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051309

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of [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) is [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is Cc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The InChIKey is GCOUTEQYDVZHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClO3S/c1-20-16-24(35-19-22(3)25-11-7-9-13-27(25)35)17-21(2)29(20)33-18-28(32)34-30(4,5)15-14-23-10-6-8-12-26(23)31/h6-13,16-17,19H,18H2,1-5H3/q+1.
What are the key properties of [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate has a molecular weight of 504.07 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169050993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).