3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one

C17H15Cl2NO — CID 154338882

IUPAC3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one
SMILESCNC=C(C(=O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2NO/c1-20-11-16(13-3-2-4-15(19)10-13)17(21)9-12-5-7-14(18)8-6-12/h2-8,10-11,20H,9H2,1H3
InChIKeyVJJKJQBOBKUPNA-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.37
Rot. Bonds5

About 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one

3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one (PubChem CID 154338882) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one
PubChem CID154338882
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one
SMILESCNC=C(C(=O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H15Cl2NO/c1-20-11-16(13-3-2-4-15(19)10-13)17(21)9-12-5-7-14(18)8-6-12/h2-8,10-11,20H,9H2,1H3
InChIKeyVJJKJQBOBKUPNA-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.37
H-Bond Donors ≤ 51
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 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one (CID 154338882) is 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one is CNC=C(C(=O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one?
The InChIKey is VJJKJQBOBKUPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c1-20-11-16(13-3-2-4-15(19)10-13)17(21)9-12-5-7-14(18)8-6-12/h2-8,10-11,20H,9H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one?
3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one has a molecular weight of 320.22 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 154338882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).