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

C16H13Cl2NO2 — CID 126182433

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
SMILESCOc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-21-16-5-3-2-4-14(16)19-9-8-15(20)12-7-6-11(17)10-13(12)18/h2-10,19H,1H3/b9-8+
InChIKeyIXYBYHOQGLSXEM-CMDGGOBGSA-N
MW322.19 g/mol
LogP4.81
Rot. Bonds5

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

(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one (PubChem CID 126182433) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
PubChem CID126182433
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
SMILESCOc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-21-16-5-3-2-4-14(16)19-9-8-15(20)12-7-6-11(17)10-13(12)18/h2-10,19H,1H3/b9-8+
InChIKeyIXYBYHOQGLSXEM-CMDGGOBGSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909569
3-(5-chloro-2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5146329
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 46859145
(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
CID 2244087
(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
(E)-3-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210726
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
(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
3-(2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 799151

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one (CID 126182433) is (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one is COc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one?
The InChIKey is IXYBYHOQGLSXEM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-21-16-5-3-2-4-14(16)19-9-8-15(20)12-7-6-11(17)10-13(12)18/h2-10,19H,1H3/b9-8+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one?
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one has a molecular weight of 322.19 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 126182433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).