[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

C22H19ClO5S — CID 23740202

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCOc1ccc(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(OC)c1
InChIInChI=1S/C22H19ClO5S/c1-26-15-9-10-16(19(11-15)27-2)18(24)12-28-21(25)13-29-20-8-4-6-14-5-3-7-17(23)22(14)20/h3-11H,12-13H2,1-2H3
InChIKeyTZAHMUTZWZLNGM-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.03
Rot. Bonds8

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 23740202) has the molecular formula C22H19ClO5S and a molecular weight of 430.91 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID23740202
Molecular FormulaC22H19ClO5S
Molecular Weight430.91 g/mol
Exact Mass430.06
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESCOc1ccc(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(OC)c1
InChIInChI=1S/C22H19ClO5S/c1-26-15-9-10-16(19(11-15)27-2)18(24)12-28-21(25)13-29-20-8-4-6-14-5-3-7-17(23)22(14)20/h3-11H,12-13H2,1-2H3
InChIKeyTZAHMUTZWZLNGM-UHFFFAOYSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 35563802
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7701826
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4298323
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7701952
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2096449
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821040
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 2513008
ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3379496
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7985395
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854085
[2-(2-methoxyphenyl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642063

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 23740202) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is COc1ccc(C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is TZAHMUTZWZLNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO5S/c1-26-15-9-10-16(19(11-15)27-2)18(24)12-28-21(25)13-29-20-8-4-6-14-5-3-7-17(23)22(14)20/h3-11H,12-13H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 430.91 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 23740202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).