2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid

C26H31NO5 — CID 10274781

IUPAC2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOc1ccc(-c2ccc(C)n2CCOc2ccc(CC(OCC)C(=O)O)cc2)cc1
InChIInChI=1S/C26H31NO5/c1-4-30-22-13-9-21(10-14-22)24-15-6-19(3)27(24)16-17-32-23-11-7-20(8-12-23)18-25(26(28)29)31-5-2/h6-15,25H,4-5,16-18H2,1-3H3,(H,28,29)
InChIKeyYNEOMLJPTDWWKY-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.97
Rot. Bonds12

About 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10274781) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID10274781
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOc1ccc(-c2ccc(C)n2CCOc2ccc(CC(OCC)C(=O)O)cc2)cc1
InChIInChI=1S/C26H31NO5/c1-4-30-22-13-9-21(10-14-22)24-15-6-19(3)27(24)16-17-32-23-11-7-20(8-12-23)18-25(26(28)29)31-5-2/h6-15,25H,4-5,16-18H2,1-3H3,(H,28,29)
InChIKeyYNEOMLJPTDWWKY-UHFFFAOYSA-N
XLogP4.97
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
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
magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
CID 142716754
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 144802895
methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate
CID 22168765
ethyl (2R)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10115939
ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10183497
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
CID 23591487
ethanol;3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 145135992

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 10274781) is 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCOc1ccc(-c2ccc(C)n2CCOc2ccc(CC(OCC)C(=O)O)cc2)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is YNEOMLJPTDWWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-4-30-22-13-9-21(10-14-22)24-15-6-19(3)27(24)16-17-32-23-11-7-20(8-12-23)18-25(26(28)29)31-5-2/h6-15,25H,4-5,16-18H2,1-3H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10274781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).