3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile

C26H28FN3O — CID 70350475

IUPAC3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile
SMILESCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)cc3F)cc2)nc1
InChIInChI=1S/C26H28FN3O/c1-2-3-4-5-6-7-8-22-17-29-26(30-18-22)23-12-9-20(10-13-23)19-31-25-14-11-21(16-28)15-24(25)27/h9-15,17-18H,2-8,19H2,1H3
InChIKeyIBGBECMCGPFIJN-UHFFFAOYSA-N
MW417.53 g/mol
LogP6.64
Rot. Bonds11

About 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile

3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile (PubChem CID 70350475) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile
PubChem CID70350475
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile
SMILESCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)cc3F)cc2)nc1
InChIInChI=1S/C26H28FN3O/c1-2-3-4-5-6-7-8-22-17-29-26(30-18-22)23-12-9-20(10-13-23)19-31-25-14-11-21(16-28)15-24(25)27/h9-15,17-18H,2-8,19H2,1H3
InChIKeyIBGBECMCGPFIJN-UHFFFAOYSA-N
XLogP6.64
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.64
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

4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile
CID 70350199
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
2-(4-octylphenyl)pyrimidine-5-carbonitrile
CID 21388861
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
3-fluoro-4-nonoxybenzonitrile
CID 107670423
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile
CID 90051551
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757
5-decyl-2-[4-[(4-ethylphenyl)methoxy]phenyl]pyrimidine
CID 21288703

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile (CID 70350475) is 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile is CCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)cc3F)cc2)nc1.
What is the InChIKey of 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile?
The InChIKey is IBGBECMCGPFIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-2-3-4-5-6-7-8-22-17-29-26(30-18-22)23-12-9-20(10-13-23)19-31-25-14-11-21(16-28)15-24(25)27/h9-15,17-18H,2-8,19H2,1H3.
What are the key properties of 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile?
3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile has a molecular weight of 417.53 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 70350475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).