3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid

C20H13FN2O2 — CID 2941874

IUPAC3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
SMILESN#CC(=Cc1cccn1-c1cccc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O2/c21-17-8-6-14(7-9-17)16(13-22)12-19-5-2-10-23(19)18-4-1-3-15(11-18)20(24)25/h1-12H,(H,24,25)
InChIKeyNIAFXTVLMSVOLW-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.38
Rot. Bonds4

About 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid

3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid (PubChem CID 2941874) has the molecular formula C20H13FN2O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
PubChem CID2941874
Molecular FormulaC20H13FN2O2
Molecular Weight332.33 g/mol
Exact Mass332.10
IUPAC Name3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
SMILESN#CC(=Cc1cccn1-c1cccc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O2/c21-17-8-6-14(7-9-17)16(13-22)12-19-5-2-10-23(19)18-4-1-3-15(11-18)20(24)25/h1-12H,(H,24,25)
InChIKeyNIAFXTVLMSVOLW-UHFFFAOYSA-N
XLogP4.38
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid (CID 2941874) is 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid is N#CC(=Cc1cccn1-c1cccc(C(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is NIAFXTVLMSVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O2/c21-17-8-6-14(7-9-17)16(13-22)12-19-5-2-10-23(19)18-4-1-3-15(11-18)20(24)25/h1-12H,(H,24,25).
What are the key properties of 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid?
3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 332.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 2941874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).