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

C33H30BrCl2N3O2 — CID 3277403

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

2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3277403) has the molecular formula C33H30BrCl2N3O2 and a molecular weight of 651.43 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3277403
• Molecular Formula: C33H30BrCl2N3O2
• Molecular Weight: 651.43 g/mol
• Exact Mass: 649.09
• IUPAC Name: 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccc(Br)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3Cl)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H30BrCl2N3O2/c1-18-11-20(17-41-23-8-5-21(34)6-9-23)19(2)24(12-18)30-25(16-37)32(38)39(27-10-7-22(35)13-26(27)36)28-14-33(3,4)15-29(40)31(28)30/h5-13,30H,14-15,17,38H2,1-4H3
• InChIKey: JQGTWSUSGUIHCP-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.43
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3277403) is 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-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]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccc(Br)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)cc3Cl)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is JQGTWSUSGUIHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrCl2N3O2/c1-18-11-20(17-41-23-8-5-21(34)6-9-23)19(2)24(12-18)30-25(16-37)32(38)39(27-10-7-22(35)13-26(27)36)28-14-33(3,4)15-29(40)31(28)30/h5-13,30H,14-15,17,38H2,1-4H3.

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

2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 651.43 g/mol, XLogP of 8.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3277403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).