3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate

C22H19FNO5- — CID 4624927

IUPAC3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1O
InChIInChI=1S/C22H20FNO5/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)/p-1
InChIKeyDJFXKZOXQQZUDR-UHFFFAOYSA-M
MW396.39 g/mol
LogP2.85
Rot. Bonds7

About 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate

3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate (PubChem CID 4624927) has the molecular formula C22H19FNO5- and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
PubChem CID4624927
Molecular FormulaC22H19FNO5-
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1O
InChIInChI=1S/C22H20FNO5/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)/p-1
InChIKeyDJFXKZOXQQZUDR-UHFFFAOYSA-M
XLogP2.85
TPSA91.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 4135491
3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 2236830
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
3-[5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 7278885
3-[5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]propanoate
CID 3638718
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
CID 18891642
3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 1166323
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
methyl (2R)-2-[3-[1-(4-acetamidophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoylamino]hexanoate
CID 92772213

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The IUPAC name of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate (CID 4624927) is 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate is CCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1O.
What is the InChIKey of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The InChIKey is DJFXKZOXQQZUDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20FNO5/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)/p-1.
What are the key properties of 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate has a molecular weight of 396.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 4624927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).