ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate

C20H24FNO3 — CID 175442130

IUPACethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate
SMILESC=CCN1C(=O)C(C)(CCC(=O)OCC)C(C)=C1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3/c1-5-13-22-18(15-7-9-16(21)10-8-15)14(3)20(4,19(22)24)12-11-17(23)25-6-2/h5,7-10H,1,6,11-13H2,2-4H3
InChIKeyUASPHBGGKLWJEB-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate

ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate (PubChem CID 175442130) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate
PubChem CID175442130
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Nameethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate
SMILESC=CCN1C(=O)C(C)(CCC(=O)OCC)C(C)=C1c1ccc(F)cc1
InChIInChI=1S/C20H24FNO3/c1-5-13-22-18(15-7-9-16(21)10-8-15)14(3)20(4,19(22)24)12-11-17(23)25-6-2/h5,7-10H,1,6,11-13H2,2-4H3
InChIKeyUASPHBGGKLWJEB-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate (CID 175442130) is ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate is C=CCN1C(=O)C(C)(CCC(=O)OCC)C(C)=C1c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate?
The InChIKey is UASPHBGGKLWJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-5-13-22-18(15-7-9-16(21)10-8-15)14(3)20(4,19(22)24)12-11-17(23)25-6-2/h5,7-10H,1,6,11-13H2,2-4H3.
What are the key properties of ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate?
ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate has a molecular weight of 345.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-fluorophenyl)-3,4-dimethyl-2-oxo-1-prop-2-enylpyrrol-3-yl]propanoate is sourced from PubChem (CID 175442130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).