4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile

C28H32FN3O — CID 21288785

IUPAC4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
SMILESCCCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C28H32FN3O/c1-2-3-4-5-6-7-8-9-10-23-19-31-28(32-20-23)24-13-11-22(12-14-24)21-33-26-16-15-25(18-30)27(29)17-26/h11-17,19-20H,2-10,21H2,1H3
InChIKeyLMXNMXSYRQADJU-UHFFFAOYSA-N
MW445.58 g/mol
LogP7.42
Rot. Bonds13

About 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile

4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile (PubChem CID 21288785) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
PubChem CID21288785
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
SMILESCCCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)c(F)c3)cc2)nc1
InChIInChI=1S/C28H32FN3O/c1-2-3-4-5-6-7-8-9-10-23-19-31-28(32-20-23)24-13-11-22(12-14-24)21-33-26-16-15-25(18-30)27(29)17-26/h11-17,19-20H,2-10,21H2,1H3
InChIKeyLMXNMXSYRQADJU-UHFFFAOYSA-N
XLogP7.42
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile
CID 70350199
3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile
CID 70350475
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
5-decyl-2-[4-[(4-ethylphenyl)methoxy]phenyl]pyrimidine
CID 21288703
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-pentylpyrimidine
CID 21288727
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759
4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 21288730

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile (CID 21288785) is 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile is CCCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)c(F)c3)cc2)nc1.
What is the InChIKey of 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile?
The InChIKey is LMXNMXSYRQADJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-2-3-4-5-6-7-8-9-10-23-19-31-28(32-20-23)24-13-11-22(12-14-24)21-33-26-16-15-25(18-30)27(29)17-26/h11-17,19-20H,2-10,21H2,1H3.
What are the key properties of 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile?
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile has a molecular weight of 445.58 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 21288785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).