[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

C33H28FO5S+ — CID 169017426

IUPAC[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC2(c3cccc(F)c3)CCCC2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C33H28FO5S/c1-37-27-16-15-22(19-30(27)40-28-13-4-2-11-25(28)26-12-3-5-14-29(26)40)32(36)38-21-31(35)39-33(17-6-7-18-33)23-9-8-10-24(34)20-23/h2-5,8-16,19-20H,6-7,17-18,21H2,1H3/q+1
InChIKeyBJZBUVPSISCGHY-UHFFFAOYSA-N
MW555.65 g/mol
LogP8.05
Rot. Bonds7

About [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (PubChem CID 169017426) has the molecular formula C33H28FO5S+ and a molecular weight of 555.65 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
PubChem CID169017426
Molecular FormulaC33H28FO5S+
Molecular Weight555.65 g/mol
Exact Mass555.16
IUPAC Name[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC2(c3cccc(F)c3)CCCC2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C33H28FO5S/c1-37-27-16-15-22(19-30(27)40-28-13-4-2-11-25(28)26-12-3-5-14-29(26)40)32(36)38-21-31(35)39-33(17-6-7-18-33)23-9-8-10-24(34)20-23/h2-5,8-16,19-20H,6-7,17-18,21H2,1H3/q+1
InChIKeyBJZBUVPSISCGHY-UHFFFAOYSA-N
XLogP8.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
[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
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
CID 149359753
[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-[4-(Trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017157
[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-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The IUPAC name of [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (CID 169017426) is [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The canonical SMILES for [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)OC2(c3cccc(F)c3)CCCC2)cc1-[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The InChIKey is BJZBUVPSISCGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FO5S/c1-37-27-16-15-22(19-30(27)40-28-13-4-2-11-25(28)26-12-3-5-14-29(26)40)32(36)38-21-31(35)39-33(17-6-7-18-33)23-9-8-10-24(34)20-23/h2-5,8-16,19-20H,6-7,17-18,21H2,1H3/q+1.
What are the key properties of [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate has a molecular weight of 555.65 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is sourced from PubChem (CID 169017426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).