[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate

C27H25F3O2 — CID 165413350

IUPAC[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccccc2)OC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F3O2/c1-19-16-20(2)18-22(17-19)9-15-25(14-8-21-6-4-3-5-7-21)32-26(31)23-10-12-24(13-11-23)27(28,29)30/h3-8,10-14,16-18,25H,9,15H2,1-2H3/b14-8+/t25-/m0/s1
InChIKeyZJNWCSQIMLLOLJ-RARRKCLYSA-N
MW438.49 g/mol
LogP7.19
Rot. Bonds7

About [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate

[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate (PubChem CID 165413350) has the molecular formula C27H25F3O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate
PubChem CID165413350
Molecular FormulaC27H25F3O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccccc2)OC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F3O2/c1-19-16-20(2)18-22(17-19)9-15-25(14-8-21-6-4-3-5-7-21)32-26(31)23-10-12-24(13-11-23)27(28,29)30/h3-8,10-14,16-18,25H,9,15H2,1-2H3/b14-8+/t25-/m0/s1
InChIKeyZJNWCSQIMLLOLJ-RARRKCLYSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate (CID 165413350) is [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate is Cc1cc(C)cc(CC[C@H](/C=C/c2ccccc2)OC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZJNWCSQIMLLOLJ-RARRKCLYSA-N. The full InChI is InChI=1S/C27H25F3O2/c1-19-16-20(2)18-22(17-19)9-15-25(14-8-21-6-4-3-5-7-21)32-26(31)23-10-12-24(13-11-23)27(28,29)30/h3-8,10-14,16-18,25H,9,15H2,1-2H3/b14-8+/t25-/m0/s1.
What are the key properties of [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate?
[(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 438.49 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-(3,5-dimethylphenyl)-1-phenylpent-1-en-3-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 165413350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).