[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C18H18O5S — CID 8014248

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C18H18O5S/c1-21-13-6-4-12(5-7-13)16(19)11-23-18(20)15-9-8-14(24-3)10-17(15)22-2/h4-10H,11H2,1-3H3
InChIKeyXTBBVOKWNUGVQZ-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.47
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014248) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014248
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C18H18O5S/c1-21-13-6-4-12(5-7-13)16(19)11-23-18(20)15-9-8-14(24-3)10-17(15)22-2/h4-10H,11H2,1-3H3
InChIKeyXTBBVOKWNUGVQZ-UHFFFAOYSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931
[2-(4-ethoxyphenyl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8023897
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2673777
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694184
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23990915
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
(4-chlorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 23732208

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014248) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1ccc(C(=O)COC(=O)c2ccc(SC)cc2OC)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is XTBBVOKWNUGVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-21-13-6-4-12(5-7-13)16(19)11-23-18(20)15-9-8-14(24-3)10-17(15)22-2/h4-10H,11H2,1-3H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 346.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).