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

C34H34ClN3O2 — CID 4156150

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

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4156150) has the molecular formula C34H34ClN3O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4156150
• Molecular Formula: C34H34ClN3O2
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccccc3C)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl
• InChI: InChI=1S/C34H34ClN3O2/c1-20-10-6-8-12-27(20)38-28-16-34(4,5)17-29(39)32(28)31(25(18-36)33(38)37)24-15-23(21(2)14-22(24)3)19-40-30-13-9-7-11-26(30)35/h6-15,31H,16-17,19,37H2,1-5H3
• InChIKey: LUYFMUIRYOABTB-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	7.79
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]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4156150) is 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-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]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccccc3C)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl.

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

The InChIKey is LUYFMUIRYOABTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O2/c1-20-10-6-8-12-27(20)38-28-16-34(4,5)17-29(39)32(28)31(25(18-36)33(38)37)24-15-23(21(2)14-22(24)3)19-40-30-13-9-7-11-26(30)35/h6-15,31H,16-17,19,37H2,1-5H3.

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

2-amino-4-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 552.12 g/mol, XLogP of 7.79, 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]-7,7-dimethyl-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4156150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).