(E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one

C17H14Cl3NO — CID 67019923

IUPAC(E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl3NO/c1-21(2)10-15(11-3-5-12(18)6-4-11)17(22)14-8-7-13(19)9-16(14)20/h3-10H,1-2H3/b15-10+
InChIKeyCXMXWBNIBNKGNU-XNTDXEJSSA-N
MW354.66 g/mol
LogP5.43
Rot. Bonds4

About (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one

(E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 67019923) has the molecular formula C17H14Cl3NO and a molecular weight of 354.66 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID67019923
Molecular FormulaC17H14Cl3NO
Molecular Weight354.66 g/mol
Exact Mass353.01
IUPAC Name(E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl3NO/c1-21(2)10-15(11-3-5-12(18)6-4-11)17(22)14-8-7-13(19)9-16(14)20/h3-10H,1-2H3/b15-10+
InChIKeyCXMXWBNIBNKGNU-XNTDXEJSSA-N
XLogP5.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.66
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 67019923) is (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is CXMXWBNIBNKGNU-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H14Cl3NO/c1-21(2)10-15(11-3-5-12(18)6-4-11)17(22)14-8-7-13(19)9-16(14)20/h3-10H,1-2H3/b15-10+.
What are the key properties of (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 354.66 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 67019923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).