phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate

C22H21F3O3 — CID 177111339

IUPACphenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
SMILESC=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C22H21F3O3/c1-2-21(13-7-4-8-14-21)28-19-15-16(11-12-18(19)22(23,24)25)20(26)27-17-9-5-3-6-10-17/h2-3,5-6,9-12,15H,1,4,7-8,13-14H2
InChIKeyOGUFESNILDQXFQ-UHFFFAOYSA-N
MW390.40 g/mol
LogP6.19
Rot. Bonds5

About phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate

phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate (PubChem CID 177111339) has the molecular formula C22H21F3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
PubChem CID177111339
Molecular FormulaC22H21F3O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Namephenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
SMILESC=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C22H21F3O3/c1-2-21(13-7-4-8-14-21)28-19-15-16(11-12-18(19)22(23,24)25)20(26)27-17-9-5-3-6-10-17/h2-3,5-6,9-12,15H,1,4,7-8,13-14H2
InChIKeyOGUFESNILDQXFQ-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 3-(1-ethenylcyclohexyl)oxy-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 phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate (CID 177111339) is phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate is C=CC1(Oc2cc(C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCCC1.
What is the InChIKey of phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
The InChIKey is OGUFESNILDQXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O3/c1-2-21(13-7-4-8-14-21)28-19-15-16(11-12-18(19)22(23,24)25)20(26)27-17-9-5-3-6-10-17/h2-3,5-6,9-12,15H,1,4,7-8,13-14H2.
What are the key properties of phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate has a molecular weight of 390.40 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 177111339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).