ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

C25H31NO4S — CID 145135992

IUPACethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCO.CSc1ccc(-c2ccc(C)n2CCOc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C23H25NO3S.C2H6O/c1-17-3-13-22(19-7-11-21(28-2)12-8-19)24(17)15-16-27-20-9-4-18(5-10-20)6-14-23(25)26;1-2-3/h3-5,7-13H,6,14-16H2,1-2H3,(H,25,26);3H,2H2,1H3
InChIKeyKKNUOLLXYHTZFZ-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.28
Rot. Bonds9

About ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 145135992) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Nameethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID145135992
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Nameethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCO.CSc1ccc(-c2ccc(C)n2CCOc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C23H25NO3S.C2H6O/c1-17-3-13-22(19-7-11-21(28-2)12-8-19)24(17)15-16-27-20-9-4-18(5-10-20)6-14-23(25)26;1-2-3/h3-5,7-13H,6,14-16H2,1-2H3,(H,25,26);3H,2H2,1H3
InChIKeyKKNUOLLXYHTZFZ-UHFFFAOYSA-N
XLogP5.28
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11156308
2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 144802895
2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid
CID 68974027
3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 3637763
3-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]propanoic acid
CID 91673181
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
CID 163795770
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
CID 23591487
ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10183497
ethyl (2R)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10115939

Frequently Asked Questions

What is the IUPAC name of ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 145135992) is ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCO.CSc1ccc(-c2ccc(C)n2CCOc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is KKNUOLLXYHTZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S.C2H6O/c1-17-3-13-22(19-7-11-21(28-2)12-8-19)24(17)15-16-27-20-9-4-18(5-10-20)6-14-23(25)26;1-2-3/h3-5,7-13H,6,14-16H2,1-2H3,(H,25,26);3H,2H2,1H3.
What are the key properties of ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 441.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 145135992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).