[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

C32H29O5S+ — CID 169017827

IUPAC[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(C)cc2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C32H29O5S/c1-21-13-16-23(17-14-21)32(2,3)37-30(33)20-36-31(34)22-15-18-26(35-4)29(19-22)38-27-11-7-5-9-24(27)25-10-6-8-12-28(25)38/h5-19H,20H2,1-4H3/q+1
InChIKeyZYKMHLVMZHSRQH-UHFFFAOYSA-N
MW525.65 g/mol
LogP7.68
Rot. Bonds7

About [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (PubChem CID 169017827) has the molecular formula C32H29O5S+ and a molecular weight of 525.65 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
PubChem CID169017827
Molecular FormulaC32H29O5S+
Molecular Weight525.65 g/mol
Exact Mass525.17
IUPAC Name[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(C)cc2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C32H29O5S/c1-21-13-16-23(17-14-21)32(2,3)37-30(33)20-36-31(34)22-15-18-26(35-4)29(19-22)38-27-11-7-5-9-24(27)25-10-6-8-12-28(25)38/h5-19H,20H2,1-4H3/q+1
InChIKeyZYKMHLVMZHSRQH-UHFFFAOYSA-N
XLogP7.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169050889
[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017299
[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 10-(4-tert-butylphenyl)-9-oxothioxanthen-10-ium-2-carboxylate
CID 140752749
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536203
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 43050866
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
ethyl 4-methoxy-3-(naphthalen-1-ylmethoxy)benzoate
CID 91682838
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
2-(2-methoxyanilino)-2-(4-methylphenyl)propanamide
CID 60991724

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The IUPAC name of [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (CID 169017827) is [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The canonical SMILES for [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(C)cc2)cc1-[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The InChIKey is ZYKMHLVMZHSRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29O5S/c1-21-13-16-23(17-14-21)32(2,3)37-30(33)20-36-31(34)22-15-18-26(35-4)29(19-22)38-27-11-7-5-9-24(27)25-10-6-8-12-28(25)38/h5-19H,20H2,1-4H3/q+1.
What are the key properties of [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate has a molecular weight of 525.65 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is sourced from PubChem (CID 169017827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).