ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C17H18FNO2 — CID 169481332

IUPACethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C17H18FNO2/c1-4-21-17(20)9-8-14-10-12(2)19(13(14)3)16-7-5-6-15(18)11-16/h5-11H,4H2,1-3H3
InChIKeyQTEWTYTVLWMEOZ-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.81
Rot. Bonds4

About ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 169481332) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID169481332
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Nameethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C17H18FNO2/c1-4-21-17(20)9-8-14-10-12(2)19(13(14)3)16-7-5-6-15(18)11-16/h5-11H,4H2,1-3H3
InChIKeyQTEWTYTVLWMEOZ-UHFFFAOYSA-N
XLogP3.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 4-[3-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872124
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
CID 59028790
(E)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68782363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 169481332) is ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCOC(=O)C=Cc1cc(C)n(-c2cccc(F)c2)c1C.
What is the InChIKey of ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is QTEWTYTVLWMEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-4-21-17(20)9-8-14-10-12(2)19(13(14)3)16-7-5-6-15(18)11-16/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 287.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 169481332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).