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

C25H20ClF3N4O4 — CID 166450629

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

2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 166450629) has the molecular formula C25H20ClF3N4O4 and a molecular weight of 532.91 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 166450629
• Molecular Formula: C25H20ClF3N4O4
• Molecular Weight: 532.91 g/mol
• Exact Mass: 532.11
• IUPAC Name: 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1ccc(OC(F)(F)F)cc1)C(N)=C(C#N)C2c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20ClF3N4O4/c1-24(2)10-19-22(20(34)11-24)21(13-3-8-17(26)18(9-13)33(35)36)16(12-30)23(31)32(19)14-4-6-15(7-5-14)37-25(27,28)29/h3-9,21H,10-11,31H2,1-2H3
• InChIKey: WTFFUJZEAJQUMS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.91
LogP ≤ 5	6.09
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-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 166450629) is 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(OC(F)(F)F)cc1)C(N)=C(C#N)C2c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is WTFFUJZEAJQUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O4/c1-24(2)10-19-22(20(34)11-24)21(13-3-8-17(26)18(9-13)33(35)36)16(12-30)23(31)32(19)14-4-6-15(7-5-14)37-25(27,28)29/h3-9,21H,10-11,31H2,1-2H3.

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

2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 532.91 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 166450629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).