[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

C30H29F2O3S+ — CID 169017799

IUPAC[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2c(C)cc3ccccc32)cc(C)c1OCC(=O)OC1(c2ccc(F)c(F)c2)CCCC1
InChIInChI=1S/C30H29F2O3S/c1-19-14-24(36-21(3)16-22-8-4-5-9-27(22)36)15-20(2)29(19)34-18-28(33)35-30(12-6-7-13-30)23-10-11-25(31)26(32)17-23/h4-5,8-11,14-17H,6-7,12-13,18H2,1-3H3/q+1
InChIKeyXHMOJGYWODLKOT-UHFFFAOYSA-N
MW507.62 g/mol
LogP8.17
Rot. Bonds6

About [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (PubChem CID 169017799) has the molecular formula C30H29F2O3S+ and a molecular weight of 507.62 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
PubChem CID169017799
Molecular FormulaC30H29F2O3S+
Molecular Weight507.62 g/mol
Exact Mass507.18
IUPAC Name[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2c(C)cc3ccccc32)cc(C)c1OCC(=O)OC1(c2ccc(F)c(F)c2)CCCC1
InChIInChI=1S/C30H29F2O3S/c1-19-14-24(36-21(3)16-22-8-4-5-9-27(22)36)15-20(2)29(19)34-18-28(33)35-30(12-6-7-13-30)23-10-11-25(31)26(32)17-23/h4-5,8-11,14-17H,6-7,12-13,18H2,1-3H3/q+1
InChIKeyXHMOJGYWODLKOT-UHFFFAOYSA-N
XLogP8.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017745
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
(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
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169017430
[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
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
(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
(1-methylcyclopentyl) 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 156684219
(4-oxo-1-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 59349837
(8-methyl-8-tetracyclo[3.3.1.01,3.07,9]nonanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 163667065

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (CID 169017799) is [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is Cc1cc(-[s+]2c(C)cc3ccccc32)cc(C)c1OCC(=O)OC1(c2ccc(F)c(F)c2)CCCC1.
What is the InChIKey of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The InChIKey is XHMOJGYWODLKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2O3S/c1-19-14-24(36-21(3)16-22-8-4-5-9-27(22)36)15-20(2)29(19)34-18-28(33)35-30(12-6-7-13-30)23-10-11-25(31)26(32)17-23/h4-5,8-11,14-17H,6-7,12-13,18H2,1-3H3/q+1.
What are the key properties of [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate has a molecular weight of 507.62 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169017799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).