[4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate

C35H47FN2O3 — CID 19013863

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCC(F)CCCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C35H47FN2O3/c1-3-5-7-9-11-13-15-28-25-37-34(38-26-28)29-17-23-33(24-18-29)41-35(39)30-19-21-32(22-20-30)40-27-31(36)16-14-12-10-8-6-4-2/h17-26,31H,3-16,27H2,1-2H3
InChIKeyXHSISFXALCXWEJ-UHFFFAOYSA-N
MW562.77 g/mol
LogP9.73
Rot. Bonds20

About [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate

[4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate (PubChem CID 19013863) has the molecular formula C35H47FN2O3 and a molecular weight of 562.77 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate
PubChem CID19013863
Molecular FormulaC35H47FN2O3
Molecular Weight562.77 g/mol
Exact Mass562.36
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCC(F)CCCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C35H47FN2O3/c1-3-5-7-9-11-13-15-28-25-37-34(38-26-28)29-17-23-33(24-18-29)41-35(39)30-19-21-32(22-20-30)40-27-31(36)16-14-12-10-8-6-4-2/h17-26,31H,3-16,27H2,1-2H3
InChIKeyXHSISFXALCXWEJ-UHFFFAOYSA-N
XLogP9.73
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 59.73
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-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)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-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate (CID 19013863) is [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate is CCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OCC(F)CCCCCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate?
The InChIKey is XHSISFXALCXWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN2O3/c1-3-5-7-9-11-13-15-28-25-37-34(38-26-28)29-17-23-33(24-18-29)41-35(39)30-19-21-32(22-20-30)40-27-31(36)16-14-12-10-8-6-4-2/h17-26,31H,3-16,27H2,1-2H3.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate?
[4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate has a molecular weight of 562.77 g/mol, XLogP of 9.73, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] 4-(2-fluorodecoxy)benzoate is sourced from PubChem (CID 19013863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).