(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

C17H14ClF2NO2 — CID 121305738

IUPAC(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/Oc1ccc(Cl)cc1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO2/c1-21(2)10-16(23-13-6-3-11(18)4-7-13)17(22)14-8-5-12(19)9-15(14)20/h3-10H,1-2H3/b16-10+
InChIKeyLOTORQUICGNYLF-MHWRWJLKSA-N
MW337.75 g/mol
LogP4.28
Rot. Bonds5

About (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 121305738) has the molecular formula C17H14ClF2NO2 and a molecular weight of 337.75 g/mol. Its IUPAC name is (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID121305738
Molecular FormulaC17H14ClF2NO2
Molecular Weight337.75 g/mol
Exact Mass337.07
IUPAC Name(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/Oc1ccc(Cl)cc1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO2/c1-21(2)10-16(23-13-6-3-11(18)4-7-13)17(22)14-8-5-12(19)9-15(14)20/h3-10H,1-2H3/b16-10+
InChIKeyLOTORQUICGNYLF-MHWRWJLKSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 121314240
4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 121314322
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate
CID 174520339
[(E)-2-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 84713971
(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
CID 166086953
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
N-[2-[2-(4-chlorophenoxy)propanoylamino]ethyl]-2,4-difluorobenzamide
CID 108572727
2-[(4-chlorophenyl)methoxy]-1-(2,4-difluorophenyl)propan-1-one
CID 65125998
bis[2-(4-chlorophenyl)-4-fluorophenyl]methanone
CID 70484247

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 121305738) is (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(/Oc1ccc(Cl)cc1)C(=O)c1ccc(F)cc1F.
What is the InChIKey of (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is LOTORQUICGNYLF-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H14ClF2NO2/c1-21(2)10-16(23-13-6-3-11(18)4-7-13)17(22)14-8-5-12(19)9-15(14)20/h3-10H,1-2H3/b16-10+.
What are the key properties of (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 337.75 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 121305738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).