[(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

C31H35ClF3NO5 — CID 131735174

About [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

[(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 131735174) has the molecular formula C31H35ClF3NO5 and a molecular weight of 594.07 g/mol. Its IUPAC name is [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 131735174
• Molecular Formula: C31H35ClF3NO5
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.22
• IUPAC Name: [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: C=Cc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(C)cc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H34ClNO3.C2HF3O2/c1-9-21-14-15-22-23(31-21)16-18(2)25(26(22)19-10-12-20(30)13-11-19)24(34-29(6,7)8)17-33-27(32)28(3,4)5;3-2(4,5)1(6)7/h9-16,24H,1,17H2,2-8H3;(H,6,7)/t24-;/m1./s1
• InChIKey: HQLVXTBFBASKBW-GJFSDDNBSA-N
• XLogP: 8.59
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (CID 131735174) is [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is C=Cc1ccc2c(-c3ccc(Cl)cc3)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(C)cc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is HQLVXTBFBASKBW-GJFSDDNBSA-N. The full InChI is InChI=1S/C29H34ClNO3.C2HF3O2/c1-9-21-14-15-22-23(31-21)16-18(2)25(26(22)19-10-12-20(30)13-11-19)24(34-29(6,7)8)17-33-27(32)28(3,4)5;3-2(4,5)1(6)7/h9-16,24H,1,17H2,2-8H3;(H,6,7)/t24-;/m1./s1.

What are the key properties of [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

[(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 594.07 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-(4-chlorophenyl)-2-ethenyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131735174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).