[(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate

C28H24ClF3N2O3 — CID 176988378

About [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate

[(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate (PubChem CID 176988378) has the molecular formula C28H24ClF3N2O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate.

Molecular Properties

• Compound Name: [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate
• PubChem CID: 176988378
• Molecular Formula: C28H24ClF3N2O3
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.14
• IUPAC Name: [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate
• SMILES: CC(C)[C@@H](/C=C/Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C28H24ClF3N2O3/c1-18(2)23(13-14-34-25-12-11-20(16-24(25)29)28(30,31)32)27(35)37-26(17-33)19-7-6-10-22(15-19)36-21-8-4-3-5-9-21/h3-16,18,23,26,34H,1-2H3/b14-13+/t23-,26+/m1/s1
• InChIKey: BXGCXOSRZBQQRG-NCXNDVEFSA-N
• XLogP: 8.16
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate?

The IUPAC name of [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate (CID 176988378) is [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate.

What is the SMILES notation for [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate?

The canonical SMILES for [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate is CC(C)[C@@H](/C=C/Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate?

The InChIKey is BXGCXOSRZBQQRG-NCXNDVEFSA-N. The full InChI is InChI=1S/C28H24ClF3N2O3/c1-18(2)23(13-14-34-25-12-11-20(16-24(25)29)28(30,31)32)27(35)37-26(17-33)19-7-6-10-22(15-19)36-21-8-4-3-5-9-21/h3-16,18,23,26,34H,1-2H3/b14-13+/t23-,26+/m1/s1.

What are the key properties of [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate?

[(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate has a molecular weight of 528.96 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-cyano-(3-phenoxyphenyl)methyl] (E,2S)-4-[2-chloro-4-(trifluoromethyl)anilino]-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 176988378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).