1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H28Cl2N2O — CID 56594195

About 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 56594195) has the molecular formula C28H28Cl2N2O and a molecular weight of 479.45 g/mol. Its IUPAC name is 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 56594195
• Molecular Formula: C28H28Cl2N2O
• Molecular Weight: 479.45 g/mol
• Exact Mass: 478.16
• IUPAC Name: 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(Cl)c2)C(C#N)=C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H28Cl2N2O/c1-4-5-13-32-23-15-28(2,3)16-24(33)26(23)25(19-7-6-8-21(30)14-19)22(17-31)27(32)18-9-11-20(29)12-10-18/h6-12,14,25H,4-5,13,15-16H2,1-3H3
• InChIKey: BQYZXUYVFHCRFR-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 44.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 56594195) is 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(Cl)c2)C(C#N)=C1c1ccc(Cl)cc1.

What is the InChIKey of 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is BQYZXUYVFHCRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O/c1-4-5-13-32-23-15-28(2,3)16-24(33)26(23)25(19-7-6-8-21(30)14-19)22(17-31)27(32)18-9-11-20(29)12-10-18/h6-12,14,25H,4-5,13,15-16H2,1-3H3.

What are the key properties of 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 479.45 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-(3-chlorophenyl)-2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 56594195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).