(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

C31H29O3S+ — CID 169050660

IUPAC(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
SMILESC=CC(C)(C#Cc1ccccc1)OC(=O)COc1c(C)cc(-[s+]2c(C)cc3ccccc32)cc1C
InChIInChI=1S/C31H29O3S/c1-6-31(5,17-16-25-12-8-7-9-13-25)34-29(32)21-33-30-22(2)18-27(19-23(30)3)35-24(4)20-26-14-10-11-15-28(26)35/h6-15,18-20H,1,21H2,2-5H3/q+1
InChIKeyXJTDTPSSLDBUGN-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.42
Rot. Bonds6

About (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

(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 (PubChem CID 169050660) has the molecular formula C31H29O3S+ and a molecular weight of 481.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169050660
Molecular FormulaC31H29O3S+
Molecular Weight481.64 g/mol
Exact Mass481.18
IUPAC Name(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
SMILESC=CC(C)(C#Cc1ccccc1)OC(=O)COc1c(C)cc(-[s+]2c(C)cc3ccccc32)cc1C
InChIInChI=1S/C31H29O3S/c1-6-31(5,17-16-25-12-8-7-9-13-25)34-29(32)21-33-30-22(2)18-27(19-23(30)3)35-24(4)20-26-14-10-11-15-28(26)35/h6-15,18-20H,1,21H2,2-5H3/q+1
InChIKeyXJTDTPSSLDBUGN-UHFFFAOYSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.42
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': 'isolated_alkene', '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
(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-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051011
bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium
CID 169051560
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
[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
[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
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(C)(C#Cc1ccccc1)OC(=O)COc1c(C)cc(-[s+]2c(C)cc3ccccc32)cc1C.
What is the InChIKey of (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?
The InChIKey is XJTDTPSSLDBUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29O3S/c1-6-31(5,17-16-25-12-8-7-9-13-25)34-29(32)21-33-30-22(2)18-27(19-23(30)3)35-24(4)20-26-14-10-11-15-28(26)35/h6-15,18-20H,1,21H2,2-5H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 481.64 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169050660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).