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

C34H33ClN4O4 — CID 3454141

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

2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3454141) has the molecular formula C34H33ClN4O4 and a molecular weight of 597.12 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3454141
• Molecular Formula: C34H33ClN4O4
• Molecular Weight: 597.12 g/mol
• Exact Mass: 596.22
• IUPAC Name: 2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccc(Cl)cc2C)c(C)c(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C34H33ClN4O4/c1-19-11-22(18-43-30-10-9-23(35)13-20(30)2)21(3)26(12-19)31-27(17-36)33(37)38(24-7-6-8-25(14-24)39(41)42)28-15-34(4,5)16-29(40)32(28)31/h6-14,31H,15-16,18,37H2,1-5H3
• InChIKey: GWPFDGCKYKBNDJ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.12
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3454141) is 2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccc(Cl)cc2C)c(C)c(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is GWPFDGCKYKBNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O4/c1-19-11-22(18-43-30-10-9-23(35)13-20(30)2)21(3)26(12-19)31-27(17-36)33(37)38(24-7-6-8-25(14-24)39(41)42)28-15-34(4,5)16-29(40)32(28)31/h6-14,31H,15-16,18,37H2,1-5H3.

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

2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 597.12 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3454141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).