3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid

C28H38O6S — CID 70583742

IUPAC3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid
SMILESCc1cc(Sc2cc(C)c(OCCC(=O)O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCCC(=O)O
InChIInChI=1S/C28H38O6S/c1-17-13-19(15-21(27(3,4)5)25(17)33-11-9-23(29)30)35-20-14-18(2)26(34-12-10-24(31)32)22(16-20)28(6,7)8/h13-16H,9-12H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyDAXCBMZHGJQEMU-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.76
Rot. Bonds10

About 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid

3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid (PubChem CID 70583742) has the molecular formula C28H38O6S and a molecular weight of 502.67 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid
PubChem CID70583742
Molecular FormulaC28H38O6S
Molecular Weight502.67 g/mol
Exact Mass502.24
IUPAC Name3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid
SMILESCc1cc(Sc2cc(C)c(OCCC(=O)O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCCC(=O)O
InChIInChI=1S/C28H38O6S/c1-17-13-19(15-21(27(3,4)5)25(17)33-11-9-23(29)30)35-20-14-18(2)26(34-12-10-24(31)32)22(16-20)28(6,7)8/h13-16H,9-12H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyDAXCBMZHGJQEMU-UHFFFAOYSA-N
XLogP6.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid with MolForge

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Related Compounds

3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322
3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852898
3-(3,5-dimethyl-2-propoxyphenyl)propanoic acid
CID 82053234
4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
CID 20984887
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid
CID 142183235
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid
CID 20987527
3-(3,5-ditert-butyl-2-ethoxyphenyl)propanoic acid
CID 21199705
4-[6-(3,5-ditert-butyl-4-methoxyphenyl)sulfanylhexoxy]-2-methoxy-3,5,6-trimethylbenzoic acid
CID 19437949

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid?
The IUPAC name of 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid (CID 70583742) is 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid.
What is the SMILES notation for 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid?
The canonical SMILES for 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid is Cc1cc(Sc2cc(C)c(OCCC(=O)O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCCC(=O)O.
What is the InChIKey of 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid?
The InChIKey is DAXCBMZHGJQEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6S/c1-17-13-19(15-21(27(3,4)5)25(17)33-11-9-23(29)30)35-20-14-18(2)26(34-12-10-24(31)32)22(16-20)28(6,7)8/h13-16H,9-12H2,1-8H3,(H,29,30)(H,31,32).
What are the key properties of 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid?
3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid has a molecular weight of 502.67 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid is sourced from PubChem (CID 70583742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).