(E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one

C18H17Cl2NO — CID 134907419

IUPAC(E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one
SMILESCN(C)C(C(=O)c1ccccc1)(/C(Cl)=C\Cl)c1ccccc1
InChIInChI=1S/C18H17Cl2NO/c1-21(2)18(16(20)13-19,15-11-7-4-8-12-15)17(22)14-9-5-3-6-10-14/h3-13H,1-2H3/b16-13+
InChIKeyVXOHDHOVKSJNDD-DTQAZKPQSA-N
MW334.25 g/mol
LogP4.65
Rot. Bonds5

About (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one

(E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one (PubChem CID 134907419) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one
PubChem CID134907419
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC Name(E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one
SMILESCN(C)C(C(=O)c1ccccc1)(/C(Cl)=C\Cl)c1ccccc1
InChIInChI=1S/C18H17Cl2NO/c1-21(2)18(16(20)13-19,15-11-7-4-8-12-15)17(22)14-9-5-3-6-10-14/h3-13H,1-2H3/b16-13+
InChIKeyVXOHDHOVKSJNDD-DTQAZKPQSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1,2,2-triphenylethanone
CID 11301235
2-(4-methylphenyl)-1,2,2-triphenylethanone
CID 122207100
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2-(dimethylamino)-2,2-diphenylacetic acid
CID 175762255
(Z)-2,3-dichloro-1-phenylprop-2-en-1-one
CID 15354762
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
3-[(dimethylcarbamoylamino)-diphenylmethyl]-1,1-dimethylurea
CID 146447985
2-hydroxy-3-oxo-2,3-diphenylpropanal
CID 87459670
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
N,N,N',N',N",N"-hexamethyl-1-phenylmethanetriamine
CID 13042201
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one?
The IUPAC name of (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one (CID 134907419) is (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one.
What is the SMILES notation for (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one?
The canonical SMILES for (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one is CN(C)C(C(=O)c1ccccc1)(/C(Cl)=C\Cl)c1ccccc1.
What is the InChIKey of (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one?
The InChIKey is VXOHDHOVKSJNDD-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H17Cl2NO/c1-21(2)18(16(20)13-19,15-11-7-4-8-12-15)17(22)14-9-5-3-6-10-14/h3-13H,1-2H3/b16-13+.
What are the key properties of (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one?
(E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one has a molecular weight of 334.25 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dichloro-2-(dimethylamino)-1,2-diphenylbut-3-en-1-one is sourced from PubChem (CID 134907419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).