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

C19H18F3NO4S — CID 121314311

IUPAC(Z)-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-ATVHPVEESA-N
MW413.42 g/mol
LogP3.77
Rot. Bonds6

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

(Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one (PubChem CID 121314311) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
PubChem CID121314311
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name(Z)-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-ATVHPVEESA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one (CID 121314311) is (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The canonical SMILES for (Z)-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 (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
The InChIKey is IFRKXLOBRACPFM-ATVHPVEESA-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 (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one?
(Z)-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 (Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one is sourced from PubChem (CID 121314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).