[(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H27F3O5 — CID 51050771

About [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 51050771) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 51050771
• Molecular Formula: C24H27F3O5
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@](C(=O)OCCC(CCOC(C)=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3O5/c1-17-9-11-19(12-10-17)20(13-15-31-18(2)28)14-16-32-22(29)23(30-3,24(25,26)27)21-7-5-4-6-8-21/h4-12,20H,13-16H2,1-3H3/t20?,23-/m0/s1
• InChIKey: HMFPQYAYTZDLOT-AKRCKQFNSA-N
• XLogP: 5.07
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 51050771) is [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)OCCC(CCOC(C)=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is HMFPQYAYTZDLOT-AKRCKQFNSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-17-9-11-19(12-10-17)20(13-15-31-18(2)28)14-16-32-22(29)23(30-3,24(25,26)27)21-7-5-4-6-8-21/h4-12,20H,13-16H2,1-3H3/t20?,23-/m0/s1.

What are the key properties of [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 452.47 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-acetyloxy-3-(4-methylphenyl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 51050771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).