[4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate

C37H47F3O3 — CID 15044833

IUPAC[4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H47F3O3/c1-3-5-7-9-10-12-28-42-34-26-21-31(22-27-34)30-17-19-32(20-18-30)36(41)43-35-24-15-29(16-25-35)14-23-33(37(38,39)40)13-11-8-6-4-2/h15-22,24-27,33H,3-14,23,28H2,1-2H3
InChIKeyGUJRZWVNGXAXIC-UHFFFAOYSA-N
MW596.77 g/mol
LogP11.39
Rot. Bonds19

About [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate

[4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 15044833) has the molecular formula C37H47F3O3 and a molecular weight of 596.77 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID15044833
Molecular FormulaC37H47F3O3
Molecular Weight596.77 g/mol
Exact Mass596.35
IUPAC Name[4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H47F3O3/c1-3-5-7-9-10-12-28-42-34-26-21-31(22-27-34)30-17-19-32(20-18-30)36(41)43-35-24-15-29(16-25-35)14-23-33(37(38,39)40)13-11-8-6-4-2/h15-22,24-27,33H,3-14,23,28H2,1-2H3
InChIKeyGUJRZWVNGXAXIC-UHFFFAOYSA-N
XLogP11.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)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 [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate (CID 15044833) is [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is GUJRZWVNGXAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3O3/c1-3-5-7-9-10-12-28-42-34-26-21-31(22-27-34)30-17-19-32(20-18-30)36(41)43-35-24-15-29(16-25-35)14-23-33(37(38,39)40)13-11-8-6-4-2/h15-22,24-27,33H,3-14,23,28H2,1-2H3.
What are the key properties of [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate?
[4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 596.77 g/mol, XLogP of 11.39, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)nonyl]phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 15044833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).