(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one

C17H15Cl2NO — CID 39346819

IUPAC(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H15Cl2NO/c1-11-6-8-13(9-7-11)16(21)10-12(2)20-15-5-3-4-14(18)17(15)19/h3-10,20H,1-2H3/b12-10+
InChIKeyJJHALILNOPHDKI-ZRDIBKRKSA-N
MW320.22 g/mol
LogP5.50
Rot. Bonds4

About (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one

(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one (PubChem CID 39346819) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
PubChem CID39346819
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H15Cl2NO/c1-11-6-8-13(9-7-11)16(21)10-12(2)20-15-5-3-4-14(18)17(15)19/h3-10,20H,1-2H3/b12-10+
InChIKeyJJHALILNOPHDKI-ZRDIBKRKSA-N
XLogP5.50
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 ≤ 55.50
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

1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
CID 798918
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346824
(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
CID 39346936
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
N-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 108997146
(Z)-3-(2-chloroanilino)-1-(4-methylphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 16748293
N-(2,3-dichlorophenyl)-4-phenylbenzamide
CID 3094078
(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
CID 39388474
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 126412707
4-(2-amino-2-oxoethyl)-N-(2,3-dichlorophenyl)benzamide
CID 14883992
N'-(2-bromo-4-methylphenyl)-N-(2,3-dichlorophenyl)oxamide
CID 108500869
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one (CID 39346819) is (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one is C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
The InChIKey is JJHALILNOPHDKI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-11-6-8-13(9-7-11)16(21)10-12(2)20-15-5-3-4-14(18)17(15)19/h3-10,20H,1-2H3/b12-10+.
What are the key properties of (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one?
(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one has a molecular weight of 320.22 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 39346819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).