2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid

C24H24O4S — CID 58460080

IUPAC2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CS(=O)Cc1ccccc1
InChIInChI=1S/C24H24O4S/c1-17-8-10-21(22-13-19(14-24(25)26)9-11-23(22)28-2)20(12-17)16-29(27)15-18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3,(H,25,26)
InChIKeyLDJGUKZOWBLMJK-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.75
Rot. Bonds8

About 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58460080) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID58460080
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Name2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CS(=O)Cc1ccccc1
InChIInChI=1S/C24H24O4S/c1-17-8-10-21(22-13-19(14-24(25)26)9-11-23(22)28-2)20(12-17)16-29(27)15-18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3,(H,25,26)
InChIKeyLDJGUKZOWBLMJK-UHFFFAOYSA-N
XLogP4.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[[acetyl(methyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149215
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 67432248
2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148939
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148950
2-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 58120055
2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148891
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149157
ethyl 2-[4-methoxy-3-[4-methyl-2-(phenoxymethyl)phenyl]phenyl]acetate
CID 58460068
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid (CID 58460080) is 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CS(=O)Cc1ccccc1.
What is the InChIKey of 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is LDJGUKZOWBLMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-17-8-10-21(22-13-19(14-24(25)26)9-11-23(22)28-2)20(12-17)16-29(27)15-18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 408.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58460080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).