(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

C18H18ClNO4S — CID 121314240

IUPAC(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCN(C)/C=C(\Oc1ccc(Cl)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18ClNO4S/c1-20(2)12-17(24-15-8-6-14(19)7-9-15)18(21)13-4-10-16(11-5-13)25(3,22)23/h4-12H,1-3H3/b17-12-
InChIKeyVDBSSBYIFODALU-ATVHPVEESA-N
MW379.87 g/mol
LogP3.41
Rot. Bonds6

About (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 121314240) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID121314240
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCN(C)/C=C(\Oc1ccc(Cl)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18ClNO4S/c1-20(2)12-17(24-15-8-6-14(19)7-9-15)18(21)13-4-10-16(11-5-13)25(3,22)23/h4-12H,1-3H3/b17-12-
InChIKeyVDBSSBYIFODALU-ATVHPVEESA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.41
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

(E)-3-(Dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
CID 139208380
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
(E)-1-(2-Chloro-4-methylsulfanyl-phenyl)-2-(4-chlorophenoxy)-3-(dimethylamino)prop-2-en-1-one
CID 139208381
(Z)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
CID 121314311
(Z)-3-(dimethylamino)-1-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
CID 170395673
(2R)-4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one
CID 134838460
2-(4-Chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
CID 11279336
4-Chlorophenyl 4-(diethylsulfamoyl)benzoate
CID 2322443
4-(Benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one
CID 102365951
2-(4-Chlorophenoxy)-1-[4-(methylsulfanyl)phenyl]ethan-1-one
CID 11150517
2-(4-Chlorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
CID 11232581

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (CID 121314240) is (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is CN(C)/C=C(\Oc1ccc(Cl)cc1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is VDBSSBYIFODALU-ATVHPVEESA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-20(2)12-17(24-15-8-6-14(19)7-9-15)18(21)13-4-10-16(11-5-13)25(3,22)23/h4-12H,1-3H3/b17-12-.
What are the key properties of (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 379.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 121314240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).