2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate

C37H29O6S+ — CID 140655484

IUPAC2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
SMILESO=C(COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)OCCC1OC(c2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C37H29O6S/c38-35(40-24-23-32-36(39)43-37(42-32,26-11-3-1-4-12-26)27-13-5-2-6-14-27)25-41-28-19-21-29(22-20-28)44-33-17-9-7-15-30(33)31-16-8-10-18-34(31)44/h1-22,32H,23-25H2/q+1
InChIKeyUBISDMXVJFFIFG-UHFFFAOYSA-N
MW601.70 g/mol
LogP7.89
Rot. Bonds9

About 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate

2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate (PubChem CID 140655484) has the molecular formula C37H29O6S+ and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate.

Molecular Properties

Compound Name2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
PubChem CID140655484
Molecular FormulaC37H29O6S+
Molecular Weight601.70 g/mol
Exact Mass601.17
IUPAC Name2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
SMILESO=C(COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)OCCC1OC(c2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C37H29O6S/c38-35(40-24-23-32-36(39)43-37(42-32,26-11-3-1-4-12-26)27-13-5-2-6-14-27)25-41-28-19-21-29(22-20-28)44-33-17-9-7-15-30(33)31-16-8-10-18-34(31)44/h1-22,32H,23-25H2/q+1
InChIKeyUBISDMXVJFFIFG-UHFFFAOYSA-N
XLogP7.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate 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

[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 140655485
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
[(2R)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-[4-(4-dibenzothiophen-5-ium-5-ylphenoxy)phenoxy]acetate
CID 163805094
1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
CID 163785050
(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
CID 156684329
methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
CID 171830964
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
CID 87123706
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589714
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
The IUPAC name of 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate (CID 140655484) is 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate.
What is the SMILES notation for 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
The canonical SMILES for 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate is O=C(COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)OCCC1OC(c2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
The InChIKey is UBISDMXVJFFIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29O6S/c38-35(40-24-23-32-36(39)43-37(42-32,26-11-3-1-4-12-26)27-13-5-2-6-14-27)25-41-28-19-21-29(22-20-28)44-33-17-9-7-15-30(33)31-16-8-10-18-34(31)44/h1-22,32H,23-25H2/q+1.
What are the key properties of 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate?
2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate has a molecular weight of 601.70 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate is sourced from PubChem (CID 140655484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).