[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate

C31H28F3O6S+ — CID 149359753

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c(=O)c4cc(C(F)(F)F)ccc43)c2)CCCC1
InChIInChI=1S/C31H28F3O6S/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3/q+1
InChIKeyYHRFUJPKMIMXND-UHFFFAOYSA-N
MW585.62 g/mol
LogP7.54
Rot. Bonds7

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate (PubChem CID 149359753) has the molecular formula C31H28F3O6S+ and a molecular weight of 585.62 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
PubChem CID149359753
Molecular FormulaC31H28F3O6S+
Molecular Weight585.62 g/mol
Exact Mass585.16
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c(=O)c4cc(C(F)(F)F)ccc43)c2)CCCC1
InChIInChI=1S/C31H28F3O6S/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3/q+1
InChIKeyYHRFUJPKMIMXND-UHFFFAOYSA-N
XLogP7.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712468
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
CID 122705360
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
CID 140636024
10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 147124552
4-Methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid
CID 148918664
2,2,2-Trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 164747578
[5-[2-[2-(3-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017030
[5-[2-[1-(3-Fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017094
[2-Methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226
[5-[2-[2-(4-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017299
[2-Oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017301
[2-Oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017311

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate (CID 149359753) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate is CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c(=O)c4cc(C(F)(F)F)ccc43)c2)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate?
The InChIKey is YHRFUJPKMIMXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3O6S/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3/q+1.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate has a molecular weight of 585.62 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate is sourced from PubChem (CID 149359753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).