(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one

C14H17Cl2NO — CID 59963621

IUPAC(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one
SMILESC=CC[C@@H](C(=O)CN(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c1-4-5-11(14(18)9-17(2)3)10-6-7-12(15)13(16)8-10/h4,6-8,11H,1,5,9H2,2-3H3/t11-/m1/s1
InChIKeyPVVLPILWBAREPZ-LLVKDONJSA-N
MW286.20 g/mol
LogP3.78
Rot. Bonds6

About (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one

(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one (PubChem CID 59963621) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one.

Molecular Properties

Compound Name(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one
PubChem CID59963621
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one
SMILESC=CC[C@@H](C(=O)CN(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c1-4-5-11(14(18)9-17(2)3)10-6-7-12(15)13(16)8-10/h4,6-8,11H,1,5,9H2,2-3H3/t11-/m1/s1
InChIKeyPVVLPILWBAREPZ-LLVKDONJSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one?
The IUPAC name of (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one (CID 59963621) is (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one.
What is the SMILES notation for (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one?
The canonical SMILES for (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one is C=CC[C@@H](C(=O)CN(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one?
The InChIKey is PVVLPILWBAREPZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-4-5-11(14(18)9-17(2)3)10-6-7-12(15)13(16)8-10/h4,6-8,11H,1,5,9H2,2-3H3/t11-/m1/s1.
What are the key properties of (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one?
(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one has a molecular weight of 286.20 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one is sourced from PubChem (CID 59963621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).