[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate

C23H22O3S — CID 4569482

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCc1cc(C)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)cc1C
InChIInChI=1S/C23H22O3S/c1-15-10-17(3)21(11-16(15)2)22(24)13-26-23(25)14-27-20-9-8-18-6-4-5-7-19(18)12-20/h4-12H,13-14H2,1-3H3
InChIKeyMRBFHULEOHBZEP-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.28
Rot. Bonds6

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 4569482) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID4569482
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCc1cc(C)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)cc1C
InChIInChI=1S/C23H22O3S/c1-15-10-17(3)21(11-16(15)2)22(24)13-26-23(25)14-27-20-9-8-18-6-4-5-7-19(18)12-20/h4-12H,13-14H2,1-3H3
InChIKeyMRBFHULEOHBZEP-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642063
phenacyl 2-naphthalen-2-ylsulfanylacetate
CID 2380984
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
[2-(1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2122419
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795775
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3372169
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795799
[2-(methylcarbamoylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3398800
[2-(2-acetylanilino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642247
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 30779612
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4538442

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate (CID 4569482) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate is Cc1cc(C)c(C(=O)COC(=O)CSc2ccc3ccccc3c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is MRBFHULEOHBZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3S/c1-15-10-17(3)21(11-16(15)2)22(24)13-26-23(25)14-27-20-9-8-18-6-4-5-7-19(18)12-20/h4-12H,13-14H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 378.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 4569482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).