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

C15H10Cl2INO — CID 126195891

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(I)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10Cl2INO/c16-10-1-6-13(14(17)9-10)15(20)7-8-19-12-4-2-11(18)3-5-12/h1-9,19H/b8-7+
InChIKeyMGJGQBJSHXWXDU-BQYQJAHWSA-N
MW418.06 g/mol
LogP5.41
Rot. Bonds4

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

(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one (PubChem CID 126195891) has the molecular formula C15H10Cl2INO and a molecular weight of 418.06 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
PubChem CID126195891
Molecular FormulaC15H10Cl2INO
Molecular Weight418.06 g/mol
Exact Mass416.92
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(I)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10Cl2INO/c16-10-1-6-13(14(17)9-10)15(20)7-8-19-12-4-2-11(18)3-5-12/h1-9,19H/b8-7+
InChIKeyMGJGQBJSHXWXDU-BQYQJAHWSA-N
XLogP5.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.06
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
3-[3,5-bis(trifluoromethyl)anilino]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 3830084
(E)-1-(2,4-dichlorophenyl)-3-(2,6-dimethylanilino)prop-2-en-1-one
CID 2244087
(E)-1-(2,4-dichlorophenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 27191231
(Z)-3-(3-chloroanilino)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 18531911
1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
CID 889011
(E)-1-(2,4-dichlorophenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
CID 126106903
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
4-(2,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-4-oxobut-2-enamide
CID 54352026
1-(2,4-dichlorophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909569

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one (CID 126195891) is (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one is O=C(/C=C/Nc1ccc(I)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one?
The InChIKey is MGJGQBJSHXWXDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H10Cl2INO/c16-10-1-6-13(14(17)9-10)15(20)7-8-19-12-4-2-11(18)3-5-12/h1-9,19H/b8-7+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one?
(E)-1-(2,4-dichlorophenyl)-3-(4-iodoanilino)prop-2-en-1-one has a molecular weight of 418.06 g/mol, XLogP of 5.41, 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-(4-iodoanilino)prop-2-en-1-one is sourced from PubChem (CID 126195891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).