(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one

C17H15Cl2NO — CID 2244087

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
SMILESCc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO/c1-11-4-3-5-12(2)17(11)20-9-8-16(21)14-7-6-13(18)10-15(14)19/h3-10,20H,1-2H3/b9-8+
InChIKeyVDOCTLHAMASMHX-CMDGGOBGSA-N
MW320.22 g/mol
LogP5.42
Rot. Bonds4

About (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one

(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one (PubChem CID 2244087) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
PubChem CID2244087
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
SMILESCc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2NO/c1-11-4-3-5-12(2)17(11)20-9-8-16(21)14-7-6-13(18)10-15(14)19/h3-10,20H,1-2H3/b9-8+
InChIKeyVDOCTLHAMASMHX-CMDGGOBGSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.22
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
CID 126106903
1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
CID 889011
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 126195891
(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
(E)-1-(2,4-dichlorophenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 27191231
(E)-1-(4-chlorophenyl)-3-(2-ethyl-6-methylanilino)prop-2-en-1-one
CID 39346456
3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 3830084
(Z)-3-(3-chloroanilino)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 18531911
2,4-dichloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide
CID 1342825
2,4-dichloro-N-(2-ethyl-6-methylphenyl)benzamide
CID 779360

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one (CID 2244087) is (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one is Cc1cccc(C)c1N/C=C/C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one?
The InChIKey is VDOCTLHAMASMHX-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-11-4-3-5-12(2)17(11)20-9-8-16(21)14-7-6-13(18)10-15(14)19/h3-10,20H,1-2H3/b9-8+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one?
(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one has a molecular weight of 320.22 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one is sourced from PubChem (CID 2244087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).