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

C32H28BrClN4O5 — CID 3443967

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

2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3443967) has the molecular formula C32H28BrClN4O5 and a molecular weight of 663.96 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3443967
• Molecular Formula: C32H28BrClN4O5
• Molecular Weight: 663.96 g/mol
• Exact Mass: 662.09
• IUPAC Name: 2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1
• InChI: InChI=1S/C32H28BrClN4O5/c1-32(2)14-26-30(27(39)15-32)29(23(16-35)31(36)37(26)24-10-7-21(34)13-25(24)38(40)41)18-4-11-28(42-3)19(12-18)17-43-22-8-5-20(33)6-9-22/h4-13,29H,14-15,17,36H2,1-3H3
• InChIKey: BJEHRSKOMNIVNU-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 131.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.96
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3443967) is 2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1.

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

The InChIKey is BJEHRSKOMNIVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrClN4O5/c1-32(2)14-26-30(27(39)15-32)29(23(16-35)31(36)37(26)24-10-7-21(34)13-25(24)38(40)41)18-4-11-28(42-3)19(12-18)17-43-22-8-5-20(33)6-9-22/h4-13,29H,14-15,17,36H2,1-3H3.

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

2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 663.96 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3443967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).