5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one

C18H18FNO2 — CID 123189927

IUPAC5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one
SMILESC=C(C=C1CC(=CC)NC1=O)OC(=C)c1ccc(F)cc1C
InChIInChI=1S/C18H18FNO2/c1-5-16-10-14(18(21)20-16)9-12(3)22-13(4)17-7-6-15(19)8-11(17)2/h5-9H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyLOBAAWWEZJATKQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.99
Rot. Bonds4

About 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one

5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one (PubChem CID 123189927) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one
PubChem CID123189927
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one
SMILESC=C(C=C1CC(=CC)NC1=O)OC(=C)c1ccc(F)cc1C
InChIInChI=1S/C18H18FNO2/c1-5-16-10-14(18(21)20-16)9-12(3)22-13(4)17-7-6-15(19)8-11(17)2/h5-9H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyLOBAAWWEZJATKQ-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one?
The IUPAC name of 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one (CID 123189927) is 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one.
What is the SMILES notation for 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one?
The canonical SMILES for 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one is C=C(C=C1CC(=CC)NC1=O)OC(=C)c1ccc(F)cc1C.
What is the InChIKey of 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one?
The InChIKey is LOBAAWWEZJATKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-5-16-10-14(18(21)20-16)9-12(3)22-13(4)17-7-6-15(19)8-11(17)2/h5-9H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one?
5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one has a molecular weight of 299.35 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one is sourced from PubChem (CID 123189927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).