[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate

C26H30O6S — CID 176691619

IUPAC[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1c(C)cc(Sc2cc(C)c(OCOC(=O)C(=C)C)c(C)c2)cc1C
InChIInChI=1S/C26H30O6S/c1-15(2)25(27)31-13-29-23-17(5)9-21(10-18(23)6)33-22-11-19(7)24(20(8)12-22)30-14-32-26(28)16(3)4/h9-12H,1,3,13-14H2,2,4-8H3
InChIKeyYWFWFUPSTUQRGN-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.98
Rot. Bonds10

About [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate

[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate (PubChem CID 176691619) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate
PubChem CID176691619
Molecular FormulaC26H30O6S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1c(C)cc(Sc2cc(C)c(OCOC(=O)C(=C)C)c(C)c2)cc1C
InChIInChI=1S/C26H30O6S/c1-15(2)25(27)31-13-29-23-17(5)9-21(10-18(23)6)33-22-11-19(7)24(20(8)12-22)30-14-32-26(28)16(3)4/h9-12H,1,3,13-14H2,2,4-8H3
InChIKeyYWFWFUPSTUQRGN-UHFFFAOYSA-N
XLogP5.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471478
1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate
CID 176691601
5-(2-methylprop-2-enoyloxymethoxy)benzene-1,3-dicarboxylic acid
CID 18335902
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326
(3,4-dimethylphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360237
3-(4-amino-3-hydroxy-2,6-dimethylphenoxy)propyl 2-methylprop-2-enoate
CID 143071513
ethyl 2-methylprop-2-enoate
CID 130475774
2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 170394745
[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
CID 58185814
bis(acetyloxymethyl 2-methylprop-2-enoate);toluene
CID 158484803

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate (CID 176691619) is [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1c(C)cc(Sc2cc(C)c(OCOC(=O)C(=C)C)c(C)c2)cc1C.
What is the InChIKey of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate?
The InChIKey is YWFWFUPSTUQRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6S/c1-15(2)25(27)31-13-29-23-17(5)9-21(10-18(23)6)33-22-11-19(7)24(20(8)12-22)30-14-32-26(28)16(3)4/h9-12H,1,3,13-14H2,2,4-8H3.
What are the key properties of [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate?
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 470.59 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 176691619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).