[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

C27H26FO3S+ — CID 169017430

IUPAC[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
SMILESC#Cc1cc[s+](-c2cc(C)c(OCC(=O)OC3(c4cccc(F)c4)CCCC3)c(C)c2)c1
InChIInChI=1S/C27H26FO3S/c1-4-21-10-13-32(18-21)24-14-19(2)26(20(3)15-24)30-17-25(29)31-27(11-5-6-12-27)22-8-7-9-23(28)16-22/h1,7-10,13-16,18H,5-6,11-12,17H2,2-3H3/q+1
InChIKeyRNOQLVCIYWFRCP-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.55
Rot. Bonds6

About [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate

[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (PubChem CID 169017430) has the molecular formula C27H26FO3S+ and a molecular weight of 449.57 g/mol. Its IUPAC name is [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
PubChem CID169017430
Molecular FormulaC27H26FO3S+
Molecular Weight449.57 g/mol
Exact Mass449.16
IUPAC Name[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
SMILESC#Cc1cc[s+](-c2cc(C)c(OCC(=O)OC3(c4cccc(F)c4)CCCC3)c(C)c2)c1
InChIInChI=1S/C27H26FO3S/c1-4-21-10-13-32(18-21)24-14-19(2)26(20(3)15-24)30-17-25(29)31-27(11-5-6-12-27)22-8-7-9-23(28)16-22/h1,7-10,13-16,18H,5-6,11-12,17H2,2-3H3/q+1
InChIKeyRNOQLVCIYWFRCP-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.55
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

[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017745
[1-(3,4-difluorophenyl)cyclopentyl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017799
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
(1-ethynylcyclohexyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169051576
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051309
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2445225
[3-[1-(3-fluorophenyl)cyclopentanecarbonyl]oxy-2-oxopropyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3976420

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The IUPAC name of [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate (CID 169017430) is [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The canonical SMILES for [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is C#Cc1cc[s+](-c2cc(C)c(OCC(=O)OC3(c4cccc(F)c4)CCCC3)c(C)c2)c1.
What is the InChIKey of [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
The InChIKey is RNOQLVCIYWFRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FO3S/c1-4-21-10-13-32(18-21)24-14-19(2)26(20(3)15-24)30-17-25(29)31-27(11-5-6-12-27)22-8-7-9-23(28)16-22/h1,7-10,13-16,18H,5-6,11-12,17H2,2-3H3/q+1.
What are the key properties of [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate?
[1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate has a molecular weight of 449.57 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)cyclopentyl] 2-[4-(3-ethynylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 169017430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).