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

C32H29ClFN3O2 — CID 3679143

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

2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3679143) has the molecular formula C32H29ClFN3O2 and a molecular weight of 542.05 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3679143
• Molecular Formula: C32H29ClFN3O2
• Molecular Weight: 542.05 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1
• InChI: InChI=1S/C32H29ClFN3O2/c1-18-7-8-22(33)15-28(18)37-27-5-4-6-29(38)31(27)30(26(16-35)32(37)36)25-14-21(19(2)13-20(25)3)17-39-24-11-9-23(34)10-12-24/h7-15,30H,4-6,17,36H2,1-3H3
• InChIKey: IEZIMSSPSUNLGI-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.05
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3679143) is 2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1.

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

The InChIKey is IEZIMSSPSUNLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN3O2/c1-18-7-8-22(33)15-28(18)37-27-5-4-6-29(38)31(27)30(26(16-35)32(37)36)25-14-21(19(2)13-20(25)3)17-39-24-11-9-23(34)10-12-24/h7-15,30H,4-6,17,36H2,1-3H3.

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

2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 542.05 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(5-chloro-2-methylphenyl)-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3679143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).