2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid

C22H28O5S — CID 70967247

IUPAC2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOCCC(COc1ccc(C)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H28O5S/c1-16-4-6-19(7-5-16)26-13-18(10-11-25-3)15-28-20-8-9-21(17(2)12-20)27-14-22(23)24/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,23,24)
InChIKeyKRHNCQQCLFBSFF-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.59
Rot. Bonds12

About 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 70967247) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID70967247
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOCCC(COc1ccc(C)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C22H28O5S/c1-16-4-6-19(7-5-16)26-13-18(10-11-25-3)15-28-20-8-9-21(17(2)12-20)27-14-22(23)24/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,23,24)
InChIKeyKRHNCQQCLFBSFF-UHFFFAOYSA-N
XLogP4.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
4-methoxy-2-[(4-methylphenoxy)methyl]butan-1-ol
CID 117236908
2-[4-[2-[4-(fluoromethyl)phenoxy]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 70991105
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
1-(4-ethoxy-3-methylphenyl)sulfanyl-3-(4-methylphenoxy)propan-2-one
CID 70658547
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
CID 11213332
1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
CID 70836912
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[4-[(Z)-5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11692128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid (CID 70967247) is 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid is COCCC(COc1ccc(C)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is KRHNCQQCLFBSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S/c1-16-4-6-19(7-5-16)26-13-18(10-11-25-3)15-28-20-8-9-21(17(2)12-20)27-14-22(23)24/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 404.53 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 70967247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).