[(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate

C13H14FNO3 — CID 164685655

IUPAC[(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate
SMILESCC(=O)O/C(=C\N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-9(16)18-12(8-15(2)3)13(17)10-4-6-11(14)7-5-10/h4-8H,1-3H3/b12-8-
InChIKeyUGUCKVNURQSHRG-WQLSENKSSA-N
MW251.26 g/mol
LogP1.97
Rot. Bonds4

About [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate

[(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate (PubChem CID 164685655) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate
PubChem CID164685655
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name[(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate
SMILESCC(=O)O/C(=C\N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-9(16)18-12(8-15(2)3)13(17)10-4-6-11(14)7-5-10/h4-8H,1-3H3/b12-8-
InChIKeyUGUCKVNURQSHRG-WQLSENKSSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate?
The IUPAC name of [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate (CID 164685655) is [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate?
The canonical SMILES for [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate is CC(=O)O/C(=C\N(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate?
The InChIKey is UGUCKVNURQSHRG-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-9(16)18-12(8-15(2)3)13(17)10-4-6-11(14)7-5-10/h4-8H,1-3H3/b12-8-.
What are the key properties of [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate?
[(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate has a molecular weight of 251.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl] acetate is sourced from PubChem (CID 164685655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).