[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H19ClO3S — CID 2448864

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClO3S/c1-13-3-4-14(2)17(11-13)18(21)12-23-19(22)9-10-24-16-7-5-15(20)6-8-16/h3-8,11H,9-10,12H2,1-2H3
InChIKeyOIZREDBZCMZMSJ-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.87
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2448864) has the molecular formula C19H19ClO3S and a molecular weight of 362.88 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2448864
Molecular FormulaC19H19ClO3S
Molecular Weight362.88 g/mol
Exact Mass362.07
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H19ClO3S/c1-13-3-4-14(2)17(11-13)18(21)12-23-19(22)9-10-24-16-7-5-15(20)6-8-16/h3-8,11H,9-10,12H2,1-2H3
InChIKeyOIZREDBZCMZMSJ-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734573
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46788978
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841014
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191756
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840810
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
2-(4-chloro-2-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625071

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 2448864) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is Cc1ccc(C)c(C(=O)COC(=O)CCSc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is OIZREDBZCMZMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3S/c1-13-3-4-14(2)17(11-13)18(21)12-23-19(22)9-10-24-16-7-5-15(20)6-8-16/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 362.88 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2448864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).