3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one

C21H14FNO — CID 134849860

IUPAC3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one
SMILESC=Cn1c(C#CC(=O)c2ccccc2)ccc1-c1ccccc1F
InChIInChI=1S/C21H14FNO/c1-2-23-17(13-15-21(24)16-8-4-3-5-9-16)12-14-20(23)18-10-6-7-11-19(18)22/h2-12,14H,1H2
InChIKeyAPVLEEWHQGIDNW-UHFFFAOYSA-N
MW315.35 g/mol
LogP4.63
Rot. Bonds3

About 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one

3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one (PubChem CID 134849860) has the molecular formula C21H14FNO and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one
PubChem CID134849860
Molecular FormulaC21H14FNO
Molecular Weight315.35 g/mol
Exact Mass315.11
IUPAC Name3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one
SMILESC=Cn1c(C#CC(=O)c2ccccc2)ccc1-c1ccccc1F
InChIInChI=1S/C21H14FNO/c1-2-23-17(13-15-21(24)16-8-4-3-5-9-16)12-14-20(23)18-10-6-7-11-19(18)22/h2-12,14H,1H2
InChIKeyAPVLEEWHQGIDNW-UHFFFAOYSA-N
XLogP4.63
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-1-phenylprop-2-yn-1-one
CID 134860458
3-(4-hydroxyphenyl)-1-phenylprop-2-yn-1-one
CID 11481454
4-fluoro-1-phenylbut-2-yn-1-one
CID 67741597
3-methoxy-1-phenylprop-2-yn-1-one
CID 154279908
4-fluoro-1-phenylpent-2-yn-1-one
CID 73407849
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one
CID 102179259
3-chloro-1-phenylprop-2-yn-1-one
CID 15335754
3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenylprop-2-yn-1-one
CID 134849659
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146
2-[2-(2-fluorophenyl)indol-1-yl]buta-1,3-dien-1-one
CID 164852666
methyl 2-(2-fluorophenyl)pyrrole-1-carboxylate
CID 123133682

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one?
The IUPAC name of 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one (CID 134849860) is 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one.
What is the SMILES notation for 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one?
The canonical SMILES for 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one is C=Cn1c(C#CC(=O)c2ccccc2)ccc1-c1ccccc1F.
What is the InChIKey of 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one?
The InChIKey is APVLEEWHQGIDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO/c1-2-23-17(13-15-21(24)16-8-4-3-5-9-16)12-14-20(23)18-10-6-7-11-19(18)22/h2-12,14H,1H2.
What are the key properties of 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one?
3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one has a molecular weight of 315.35 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethenyl-5-(2-fluorophenyl)pyrrol-2-yl]-1-phenylprop-2-yn-1-one is sourced from PubChem (CID 134849860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).