2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C33H31Cl2N3O2 — CID 3624854

About 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3624854) has the molecular formula C33H31Cl2N3O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3624854
• Molecular Formula: C33H31Cl2N3O2
• Molecular Weight: 572.54 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1C
• InChI: InChI=1S/C33H31Cl2N3O2/c1-18-13-19(2)24(15-22(18)17-40-30-12-11-23(34)14-20(30)3)31-25(16-36)33(37)38(27-8-5-7-26(35)21(27)4)28-9-6-10-29(39)32(28)31/h5,7-8,11-15,31H,6,9-10,17,37H2,1-4H3
• InChIKey: BEMXIEWVGGNBQH-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3624854) is 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccc(Cl)c3C)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1C.

What is the InChIKey of 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is BEMXIEWVGGNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N3O2/c1-18-13-19(2)24(15-22(18)17-40-30-12-11-23(34)14-20(30)3)31-25(16-36)33(37)38(27-8-5-7-26(35)21(27)4)28-9-6-10-29(39)32(28)31/h5,7-8,11-15,31H,6,9-10,17,37H2,1-4H3.

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

2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 572.54 g/mol, XLogP of 8.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3624854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).