2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid

C22H26O4S — CID 22504710

IUPAC2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid
SMILESCc1ccc(C)c(C(=O)CCCSc2cc(C)c(OCC(=O)O)c(C)c2)c1
InChIInChI=1S/C22H26O4S/c1-14-7-8-15(2)19(10-14)20(23)6-5-9-27-18-11-16(3)22(17(4)12-18)26-13-21(24)25/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,25)
InChIKeyUNUCDZAUBKGNIO-UHFFFAOYSA-N
MW386.51 g/mol
LogP5.14
Rot. Bonds9

About 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid

2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid (PubChem CID 22504710) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid
PubChem CID22504710
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid
SMILESCc1ccc(C)c(C(=O)CCCSc2cc(C)c(OCC(=O)O)c(C)c2)c1
InChIInChI=1S/C22H26O4S/c1-14-7-8-15(2)19(10-14)20(23)6-5-9-27-18-11-16(3)22(17(4)12-18)26-13-21(24)25/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,25)
InChIKeyUNUCDZAUBKGNIO-UHFFFAOYSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2448864
1-(2,5-dimethylphenyl)-2-(2,4,6-triiodophenoxy)ethanone
CID 63565815
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
1-(2,5-dimethylphenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624137
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852898
3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
CID 59648740
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
2-(4-bromophenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 55027185
2-(4-bromo-3,5-dimethylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 107725175
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid (CID 22504710) is 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid is Cc1ccc(C)c(C(=O)CCCSc2cc(C)c(OCC(=O)O)c(C)c2)c1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid?
The InChIKey is UNUCDZAUBKGNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S/c1-14-7-8-15(2)19(10-14)20(23)6-5-9-27-18-11-16(3)22(17(4)12-18)26-13-21(24)25/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid?
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid has a molecular weight of 386.51 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 22504710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).