2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine

C32H43FN2O — CID 70385606

IUPAC2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2nccc(-c3cccc(CCCCCCCC)c3)n2)c(F)c1
InChIInChI=1S/C32H43FN2O/c1-3-5-7-9-11-13-16-26-17-15-18-27(24-26)31-21-22-34-32(35-31)29-20-19-28(25-30(29)33)36-23-14-12-10-8-6-4-2/h15,17-22,24-25H,3-14,16,23H2,1-2H3
InChIKeyUFBGZXBZIMHZBF-UHFFFAOYSA-N
MW490.71 g/mol
LogP9.59
Rot. Bonds17

About 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine

2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine (PubChem CID 70385606) has the molecular formula C32H43FN2O and a molecular weight of 490.71 g/mol. Its IUPAC name is 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine
PubChem CID70385606
Molecular FormulaC32H43FN2O
Molecular Weight490.71 g/mol
Exact Mass490.34
IUPAC Name2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2nccc(-c3cccc(CCCCCCCC)c3)n2)c(F)c1
InChIInChI=1S/C32H43FN2O/c1-3-5-7-9-11-13-16-26-17-15-18-27(24-26)31-21-22-34-32(35-31)29-20-19-28(25-30(29)33)36-23-14-12-10-8-6-4-2/h15,17-22,24-25H,3-14,16,23H2,1-2H3
InChIKeyUFBGZXBZIMHZBF-UHFFFAOYSA-N
XLogP9.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
2-(2-fluoro-4-octylphenyl)pyrimidine
CID 57127458
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-(2-fluoro-4-hexoxyphenyl)-5-propylpyridine
CID 19101298
2-(2-fluoro-4-octoxyphenyl)-5-propylpyridine
CID 19101199
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-propylpyridine
CID 19859168

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine?
The IUPAC name of 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine (CID 70385606) is 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine.
What is the SMILES notation for 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine?
The canonical SMILES for 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2nccc(-c3cccc(CCCCCCCC)c3)n2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine?
The InChIKey is UFBGZXBZIMHZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN2O/c1-3-5-7-9-11-13-16-26-17-15-18-27(24-26)31-21-22-34-32(35-31)29-20-19-28(25-30(29)33)36-23-14-12-10-8-6-4-2/h15,17-22,24-25H,3-14,16,23H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine?
2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine has a molecular weight of 490.71 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-octoxyphenyl)-4-(3-octylphenyl)pyrimidine is sourced from PubChem (CID 70385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).