2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid

C23H22O4S — CID 57256114

IUPAC2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c(CC=CS(=O)CCc3ccccc3)cccc12
InChIInChI=1S/C23H22O4S/c24-23(25)17-27-22-13-5-11-20-19(9-4-12-21(20)22)10-6-15-28(26)16-14-18-7-2-1-3-8-18/h1-9,11-13,15H,10,14,16-17H2,(H,24,25)
InChIKeyACORXLOHOZGCHT-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.35
Rot. Bonds9

About 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid

2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid (PubChem CID 57256114) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid
PubChem CID57256114
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c(CC=CS(=O)CCc3ccccc3)cccc12
InChIInChI=1S/C23H22O4S/c24-23(25)17-27-22-13-5-11-20-19(9-4-12-21(20)22)10-6-15-28(26)16-14-18-7-2-1-3-8-18/h1-9,11-13,15H,10,14,16-17H2,(H,24,25)
InChIKeyACORXLOHOZGCHT-UHFFFAOYSA-N
XLogP4.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[3-(2,2-diphenylhydrazinyl)-3-oxopropyl]naphthalen-1-yl]oxyacetic acid
CID 15434956
2-[5-(benzylsulfamoyl)naphthalen-1-yl]oxyacetic acid
CID 19694547
2-[2-[(2-phenylethylamino)methyl]phenoxy]acetic acid;hydrochloride
CID 163331581
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid
CID 54429524
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid
CID 15453009
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[5-[2-(2-phenylpropylsulfonylamino)ethyl]naphthalen-1-yl]oxyacetic acid
CID 19694541
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581
2-(6-acetyl-5-hydroxynaphthalen-1-yl)oxyacetic acid
CID 23318370

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid (CID 57256114) is 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid is O=C(O)COc1cccc2c(CC=CS(=O)CCc3ccccc3)cccc12.
What is the InChIKey of 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid?
The InChIKey is ACORXLOHOZGCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c24-23(25)17-27-22-13-5-11-20-19(9-4-12-21(20)22)10-6-15-28(26)16-14-18-7-2-1-3-8-18/h1-9,11-13,15H,10,14,16-17H2,(H,24,25).
What are the key properties of 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid?
2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid has a molecular weight of 394.49 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2-phenylethylsulfinyl)prop-2-enyl]naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 57256114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).