(E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one

C19H18F3NO4S — CID 139208380

IUPAC(E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
SMILESCN(C)/C=C(/Oc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F3NO4S/c1-23(2)12-17(27-15-8-6-14(7-9-15)19(20,21)22)18(24)13-4-10-16(11-5-13)28(3,25)26/h4-12H,1-3H3/b17-12+
InChIKeyIFRKXLOBRACPFM-SFQUDFHCSA-N
MW413.42 g/mol
LogP3.77
Rot. Bonds6

About (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one

(E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one (PubChem CID 139208380) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
PubChem CID139208380
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name(E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
SMILESCN(C)/C=C(/Oc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F3NO4S/c1-23(2)12-17(27-15-8-6-14(7-9-15)19(20,21)22)18(24)13-4-10-16(11-5-13)28(3,25)26/h4-12H,1-3H3/b17-12+
InChIKeyIFRKXLOBRACPFM-SFQUDFHCSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(3,5-Difluoro-phenoxy)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10594921
3-(Dimethylamino)-1-(4-methoxyphenyl)-2-(phenylsulfonyl)-2-propen-1-one
CID 1483446
4-[(Z)-2-(Dimethylamino)-1-(4-methylsulfonylbenzoyl)vinyloxy]benzonitrile
CID 130303707
(E)-2-(4-Chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 139208378
[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2401402
2-(3,4-Difluorophenoxy)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 10292224
2-(4-Fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone
CID 11198044
2-(2,4-Difluorophenoxy)-1-(4-methanesulfonylphenyl)ethanone
CID 11370798
2-(4-Fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
CID 11381279
2-(2,4-Difluorophenoxy)-1-(4-ethylsulfonylphenyl)ethanone
CID 17931383
2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-4-{4-(trifluoromethoxy)phenyl}-3(2H)-furanone
CID 18385647
2-Ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one
CID 18385840

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one (CID 139208380) is (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one is CN(C)/C=C(/Oc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The InChIKey is IFRKXLOBRACPFM-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-23(2)12-17(27-15-8-6-14(7-9-15)19(20,21)22)18(24)13-4-10-16(11-5-13)28(3,25)26/h4-12H,1-3H3/b17-12+.
What are the key properties of (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one has a molecular weight of 413.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one is sourced from PubChem (CID 139208380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).