2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C33H30Cl3N3O2 — CID 4070170

About 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4070170) has the molecular formula C33H30Cl3N3O2 and a molecular weight of 606.98 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4070170
• Molecular Formula: C33H30Cl3N3O2
• Molecular Weight: 606.98 g/mol
• Exact Mass: 605.14
• IUPAC Name: 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3Cl)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl
• InChI: InChI=1S/C33H30Cl3N3O2/c1-18-12-19(2)21(13-20(18)17-41-28-11-6-5-8-23(28)34)29-22(16-37)32(38)39(25-10-7-9-24(35)31(25)36)26-14-33(3,4)15-27(40)30(26)29/h5-13,29H,14-15,17,38H2,1-4H3
• InChIKey: SSAGOMASBZRETL-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.98
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4070170) is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3Cl)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl.

What is the InChIKey of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is SSAGOMASBZRETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl3N3O2/c1-18-12-19(2)21(13-20(18)17-41-28-11-6-5-8-23(28)34)29-22(16-37)32(38)39(25-10-7-9-24(35)31(25)36)26-14-33(3,4)15-27(40)30(26)29/h5-13,29H,14-15,17,38H2,1-4H3.

What are the key properties of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 606.98 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-1-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4070170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).