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

C18H18ClNO4S — CID 139208378

IUPAC(E)-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-SFQUDFHCSA-N
MW379.87 g/mol
LogP3.41
Rot. Bonds6

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

(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 139208378) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID139208378
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(E)-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-SFQUDFHCSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (CID 139208378) is (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-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 (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is VDBSSBYIFODALU-SFQUDFHCSA-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 (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-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 (E)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 139208378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).