3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

C17H18FNO4 — CID 893329

IUPAC3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C17H18FNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)
InChIKeyKSLIIEYWCJPWRW-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.87
Rot. Bonds7

About 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 893329) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID893329
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C17H18FNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)
InChIKeyKSLIIEYWCJPWRW-UHFFFAOYSA-N
XLogP2.87
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(carboxymethyl)-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707445
2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
3-[1-(carboxymethyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707447
3-[1-(carboxymethyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 650632
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
6-{2-[2-(4-Fluoro-phenyl)-5-isopropyl-pyrrol-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 13785438
i6-{2-[2-(4-Fluoro-phenyl)-5-methyl-pyrrol-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 18606835
3-[1-isopropyl-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 954342
3-(5-Phenyl-1-propylpyrrol-2-yl)propanoic acid
CID 954363
3-[1-(2-methoxy-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 954364
3-[1-Allyl-5-(4-fluoro-phenyl)-1H-pyrrol-2-yl]-propionic acid
CID 954451
3-[5-(4-fluorophenyl)-1-(3-methoxypropyl)-1H-pyrrol-2-yl]propanoic acid
CID 2223161

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (CID 893329) is 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is CCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is KSLIIEYWCJPWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 319.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).