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

C33H31BrN4O4 — CID 4278676

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

2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4278676) has the molecular formula C33H31BrN4O4 and a molecular weight of 627.54 g/mol. Its IUPAC name is 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4278676
• Molecular Formula: C33H31BrN4O4
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.15
• IUPAC Name: 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1
• InChI: InChI=1S/C33H31BrN4O4/c1-19-12-20(2)26(13-21(19)18-42-25-10-8-22(34)9-11-25)30-27(17-35)32(36)37(23-6-5-7-24(14-23)38(40)41)28-15-33(3,4)16-29(39)31(28)30/h5-14,30H,15-16,18,36H2,1-4H3
• InChIKey: TUUCIVZSOBRWGN-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	7.49
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-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4278676) is 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-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-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1.

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

The InChIKey is TUUCIVZSOBRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN4O4/c1-19-12-20(2)26(13-21(19)18-42-25-10-8-22(34)9-11-25)30-27(17-35)32(36)37(23-6-5-7-24(14-23)38(40)41)28-15-33(3,4)16-29(39)31(28)30/h5-14,30H,15-16,18,36H2,1-4H3.

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

2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 627.54 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4278676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).