ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate

C26H31NO5 — CID 22168762

IUPACethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)ccc2-c2ccc(O)cc2)cc1)OCC
InChIInChI=1S/C26H31NO5/c1-4-30-25(26(29)31-5-2)18-20-7-13-23(14-8-20)32-17-16-27-19(3)6-15-24(27)21-9-11-22(28)12-10-21/h6-15,25,28H,4-5,16-18H2,1-3H3
InChIKeyGSJUPLYTEIGWGJ-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.76
Rot. Bonds11

About ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate (PubChem CID 22168762) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
PubChem CID22168762
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)ccc2-c2ccc(O)cc2)cc1)OCC
InChIInChI=1S/C26H31NO5/c1-4-30-25(26(29)31-5-2)18-20-7-13-23(14-8-20)32-17-16-27-19(3)6-15-24(27)21-9-11-22(28)12-10-21/h6-15,25,28H,4-5,16-18H2,1-3H3
InChIKeyGSJUPLYTEIGWGJ-UHFFFAOYSA-N
XLogP4.76
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
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
2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
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
methyl 2-ethoxy-3-[6-[2-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]naphthalen-2-yl]propanoate
CID 22168765
magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
CID 142716754
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168698
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 144802895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate (CID 22168762) is ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCn2c(C)ccc2-c2ccc(O)cc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The InChIKey is GSJUPLYTEIGWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-4-30-25(26(29)31-5-2)18-20-7-13-23(14-8-20)32-17-16-27-19(3)6-15-24(27)21-9-11-22(28)12-10-21/h6-15,25,28H,4-5,16-18H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 437.54 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 22168762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).