3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid

C18H23NO3 — CID 23591487

IUPAC3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
SMILESCc1ccc(C)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-13(18(20)21)12-16-6-8-17(9-7-16)22-11-10-19-14(2)4-5-15(19)3/h4-9,13H,10-12H2,1-3H3,(H,20,21)
InChIKeyPYJIQRXOLZCXBB-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.45
Rot. Bonds7

About 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid

3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid (PubChem CID 23591487) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
PubChem CID23591487
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
SMILESCc1ccc(C)n1CCOc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C18H23NO3/c1-13(18(20)21)12-16-6-8-17(9-7-16)22-11-10-19-14(2)4-5-15(19)3/h4-9,13H,10-12H2,1-3H3,(H,20,21)
InChIKeyPYJIQRXOLZCXBB-UHFFFAOYSA-N
XLogP3.45
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate
CID 58582764
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
CID 82514060
2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 144802895
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-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717810
3-[4-[2-[4-(4-chlorophenyl)-2-ethyl-6-oxopyrimidin-1-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 18717814
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
CID 71228186
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
CID 163795770

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid (CID 23591487) is 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid is Cc1ccc(C)n1CCOc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is PYJIQRXOLZCXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(18(20)21)12-16-6-8-17(9-7-16)22-11-10-19-14(2)4-5-15(19)3/h4-9,13H,10-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid?
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 23591487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).