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

C22H20BrNO5 — CID 4135510

IUPAC3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1O
InChIInChI=1S/C22H20BrNO5/c1-2-29-22(28)18-10-7-17(13-20(18)25)24-16(9-12-21(26)27)8-11-19(24)14-3-5-15(23)6-4-14/h3-8,10-11,13,25H,2,9,12H2,1H3,(H,26,27)
InChIKeyIQOMAJBLUXARSN-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.81
Rot. Bonds7

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

3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 4135510) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID4135510
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Name3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1O
InChIInChI=1S/C22H20BrNO5/c1-2-29-22(28)18-10-7-17(13-20(18)25)24-16(9-12-21(26)27)8-11-19(24)14-3-5-15(23)6-4-14/h3-8,10-11,13,25H,2,9,12H2,1H3,(H,26,27)
InChIKeyIQOMAJBLUXARSN-UHFFFAOYSA-N
XLogP4.81
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.81
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-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid (CID 4135510) is 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid is CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1O.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is IQOMAJBLUXARSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5/c1-2-29-22(28)18-10-7-17(13-20(18)25)24-16(9-12-21(26)27)8-11-19(24)14-3-5-15(23)6-4-14/h3-8,10-11,13,25H,2,9,12H2,1H3,(H,26,27).
What are the key properties of 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 458.31 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(4-ethoxycarbonyl-3-hydroxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 4135510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).