[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C20H20O4S2 — CID 7744221

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C20H20O4S2/c1-2-23-17-9-7-14(8-10-17)18(21)13-24-19(22)15-3-5-16(6-4-15)20-25-11-12-26-20/h3-10,20H,2,11-13H2,1H3
InChIKeyOMLKZAJNXFDILD-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.60
Rot. Bonds7

About [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744221) has the molecular formula C20H20O4S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744221
Molecular FormulaC20H20O4S2
Molecular Weight388.51 g/mol
Exact Mass388.08
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C20H20O4S2/c1-2-23-17-9-7-14(8-10-17)18(21)13-24-19(22)15-3-5-16(6-4-15)20-25-11-12-26-20/h3-10,20H,2,11-13H2,1H3
InChIKeyOMLKZAJNXFDILD-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8536807
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 33106855
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 41216315
[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744518
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844343
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744216
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744279
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744221) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is OMLKZAJNXFDILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S2/c1-2-23-17-9-7-14(8-10-17)18(21)13-24-19(22)15-3-5-16(6-4-15)20-25-11-12-26-20/h3-10,20H,2,11-13H2,1H3.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 388.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).