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

C31H25Cl3FN3O2 — CID 4230679

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

2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4230679) has the molecular formula C31H25Cl3FN3O2 and a molecular weight of 596.92 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4230679
• Molecular Formula: C31H25Cl3FN3O2
• Molecular Weight: 596.92 g/mol
• Exact Mass: 595.10
• IUPAC Name: 2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccc(F)cc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C31H25Cl3FN3O2/c1-16-10-18(15-40-28-9-6-19(35)12-25(28)34)17(2)21(11-16)29-22(14-36)31(37)38(20-7-8-23(32)24(33)13-20)26-4-3-5-27(39)30(26)29/h6-13,29H,3-5,15,37H2,1-2H3
• InChIKey: KMHRYZIYXNYHPN-UHFFFAOYSA-N
• XLogP: 8.29
• 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	596.92
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4230679) is 2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(COc2ccc(F)cc2Cl)c(C)c(C2C(C#N)=C(N)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CCC3)c1.

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

The InChIKey is KMHRYZIYXNYHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3FN3O2/c1-16-10-18(15-40-28-9-6-19(35)12-25(28)34)17(2)21(11-16)29-22(14-36)31(37)38(20-7-8-23(32)24(33)13-20)26-4-3-5-27(39)30(26)29/h6-13,29H,3-5,15,37H2,1-2H3.

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

2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 596.92 g/mol, XLogP of 8.29, 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-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4230679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).