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

C17H14Cl3NO — CID 67019924

IUPAC2-(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
InChIKeyCXMXWBNIBNKGNU-UHFFFAOYSA-N
MW354.66 g/mol
LogP5.43
Rot. Bonds4

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

2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 67019924) has the molecular formula C17H14Cl3NO and a molecular weight of 354.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID67019924
Molecular FormulaC17H14Cl3NO
Molecular Weight354.66 g/mol
Exact Mass353.01
IUPAC Name2-(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
InChIKeyCXMXWBNIBNKGNU-UHFFFAOYSA-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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Related Compounds

methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 127255917
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 69311210
5-chloro-1-[(Z)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]pyridin-2-one
CID 22142428
2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one
CID 70207812
(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one
CID 142838175
2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67954248
(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58641661
N-[4-(2,4-dichlorobenzoyl)phenyl]-N-methylformamide
CID 43340829
ethyl N-[(E)-3-(2,4-dichlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-N-(ethoxycarbonylamino)carbamate
CID 137368673
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
CID 19784507

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 67019924) is 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 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 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is CXMXWBNIBNKGNU-UHFFFAOYSA-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.
What are the key properties of 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
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 2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 67019924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).