[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate

C36H47F3N2O3 — CID 19102385

IUPAC[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)CC(CCCCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C36H47F3N2O3/c1-3-5-7-9-11-13-15-31(36(37,38)39)25-34(42)44-32-22-20-29(21-23-32)28-16-18-30(19-17-28)35-40-26-33(27-41-35)43-24-14-12-10-8-6-4-2/h16-23,26-27,31H,3-15,24-25H2,1-2H3
InChIKeyNZXFCFAIRZUXQW-UHFFFAOYSA-N
MW612.78 g/mol
LogP10.77
Rot. Bonds20

About [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate

[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate (PubChem CID 19102385) has the molecular formula C36H47F3N2O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate.

Molecular Properties

Compound Name[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate
PubChem CID19102385
Molecular FormulaC36H47F3N2O3
Molecular Weight612.78 g/mol
Exact Mass612.35
IUPAC Name[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)CC(CCCCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C36H47F3N2O3/c1-3-5-7-9-11-13-15-31(36(37,38)39)25-34(42)44-32-22-20-29(21-23-32)28-16-18-30(19-17-28)35-40-26-33(27-41-35)43-24-14-12-10-8-6-4-2/h16-23,26-27,31H,3-15,24-25H2,1-2H3
InChIKeyNZXFCFAIRZUXQW-UHFFFAOYSA-N
XLogP10.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate 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-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate?
The IUPAC name of [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate (CID 19102385) is [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate.
What is the SMILES notation for [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate?
The canonical SMILES for [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate is CCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)CC(CCCCCCCC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate?
The InChIKey is NZXFCFAIRZUXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N2O3/c1-3-5-7-9-11-13-15-31(36(37,38)39)25-34(42)44-32-22-20-29(21-23-32)28-16-18-30(19-17-28)35-40-26-33(27-41-35)43-24-14-12-10-8-6-4-2/h16-23,26-27,31H,3-15,24-25H2,1-2H3.
What are the key properties of [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate?
[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate has a molecular weight of 612.78 g/mol, XLogP of 10.77, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] 3-(trifluoromethyl)undecanoate is sourced from PubChem (CID 19102385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).