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

C18H19NO — CID 2806014

IUPAC4-(dimethylamino)-1,1-diphenylbut-3-en-2-one
SMILESCN(C)C=CC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO/c1-19(2)14-13-17(20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,18H,1-2H3
InChIKeyJKRJXPWLKZXGLL-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.46
Rot. Bonds5

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

4-(dimethylamino)-1,1-diphenylbut-3-en-2-one (PubChem CID 2806014) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-1,1-diphenylbut-3-en-2-one
PubChem CID2806014
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-(dimethylamino)-1,1-diphenylbut-3-en-2-one
SMILESCN(C)C=CC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO/c1-19(2)14-13-17(20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,18H,1-2H3
InChIKeyJKRJXPWLKZXGLL-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one (CID 2806014) is 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one is CN(C)C=CC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one?
The InChIKey is JKRJXPWLKZXGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-19(2)14-13-17(20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,18H,1-2H3.
What are the key properties of 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one?
4-(dimethylamino)-1,1-diphenylbut-3-en-2-one has a molecular weight of 265.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one is sourced from PubChem (CID 2806014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).