3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid

C18H16FNO3 — CID 893621

IUPAC3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C18H16FNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22)
InChIKeyJPHMJMCBMUYUOS-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.95
Rot. Bonds6

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

3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid (PubChem CID 893621) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid
PubChem CID893621
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C18H16FNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22)
InChIKeyJPHMJMCBMUYUOS-UHFFFAOYSA-N
XLogP3.95
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
CID 2313814
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2414080
3-[1-(2-Furanylmethyl)-5-phenyl-2-pyrrolyl]propanoic acid
CID 655989
3-[5-(4-Chlorophenyl)-1-(2-furylmethyl)pyrrol-2-yl]propanoic acid
CID 893940
4-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1073569
4-(4-Fluoro-benzyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 1438681
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2474679
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate
CID 2659395
3-[5-(4-fluorophenyl)-1-(2-furoylamino)-1H-pyrrol-2-yl]propanoic acid
CID 2980948
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3371382
4-[2-(3-Fluoro-phenyl)-2-oxo-ethyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid methyl ester
CID 134147418
4-[2-(4-Fluoro-phenyl)-2-oxo-ethyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid methyl ester
CID 134155158

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid (CID 893621) is 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
The InChIKey is JPHMJMCBMUYUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22).
What are the key properties of 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid has a molecular weight of 313.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).