3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid

C22H21NO5 — CID 4135495

IUPAC3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1O
InChIInChI=1S/C22H21NO5/c1-2-28-22(27)18-11-8-17(14-20(18)24)23-16(10-13-21(25)26)9-12-19(23)15-6-4-3-5-7-15/h3-9,11-12,14,24H,2,10,13H2,1H3,(H,25,26)
InChIKeyBOSNXIVSWMAEFC-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.04
Rot. Bonds7

About 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid

3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 4135495) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID4135495
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1O
InChIInChI=1S/C22H21NO5/c1-2-28-22(27)18-11-8-17(14-20(18)24)23-16(10-13-21(25)26)9-12-19(23)15-6-4-3-5-7-15/h3-9,11-12,14,24H,2,10,13H2,1H3,(H,25,26)
InChIKeyBOSNXIVSWMAEFC-UHFFFAOYSA-N
XLogP4.04
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 4135495) is 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1O.
What is the InChIKey of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is BOSNXIVSWMAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-2-28-22(27)18-11-8-17(14-20(18)24)23-16(10-13-21(25)26)9-12-19(23)15-6-4-3-5-7-15/h3-9,11-12,14,24H,2,10,13H2,1H3,(H,25,26).
What are the key properties of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 379.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 4135495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).