1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile

C40H38ClN3O2 — CID 159267878

About 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile

1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile (PubChem CID 159267878) has the molecular formula C40H38ClN3O2 and a molecular weight of 628.22 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
• PubChem CID: 159267878
• Molecular Formula: C40H38ClN3O2
• Molecular Weight: 628.22 g/mol
• Exact Mass: 627.27
• IUPAC Name: 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
• SMILES: CCN(C)c1ccc(C=CC(=O)C=Cc2ccc(Cl)cc2)cc1.CN(C)c1ccc(C=CC(=O)C=Cc2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C20H20ClNO.C20H18N2O/c1-3-22(2)19-12-6-17(7-13-19)9-15-20(23)14-8-16-4-10-18(21)11-5-16;1-22(2)19-11-7-17(8-12-19)10-14-20(23)13-9-16-3-5-18(15-21)6-4-16/h4-15H,3H2,1-2H3;3-14H,1-2H3
• InChIKey: KXIHEFWSGUVLTE-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 64.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.22
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?

The IUPAC name of 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile (CID 159267878) is 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?

The canonical SMILES for 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile is CCN(C)c1ccc(C=CC(=O)C=Cc2ccc(Cl)cc2)cc1.CN(C)c1ccc(C=CC(=O)C=Cc2ccc(C#N)cc2)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?

The InChIKey is KXIHEFWSGUVLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO.C20H18N2O/c1-3-22(2)19-12-6-17(7-13-19)9-15-20(23)14-8-16-4-10-18(21)11-5-16;1-22(2)19-11-7-17(8-12-19)10-14-20(23)13-9-16-3-5-18(15-21)6-4-16/h4-15H,3H2,1-2H3;3-14H,1-2H3.

What are the key properties of 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile?

1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile has a molecular weight of 628.22 g/mol, XLogP of 9.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile is sourced from PubChem (CID 159267878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).