4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile

C30H36FN3O — CID 70350199

IUPAC4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)cc3F)cc2)nc1
InChIInChI=1S/C30H36FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-26-21-33-30(34-22-26)27-16-13-24(14-17-27)23-35-29-18-15-25(20-32)19-28(29)31/h13-19,21-22H,2-12,23H2,1H3
InChIKeyNDWJBCLCDFGDET-UHFFFAOYSA-N
MW473.64 g/mol
LogP8.20
Rot. Bonds15

About 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile

4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile (PubChem CID 70350199) has the molecular formula C30H36FN3O and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile
PubChem CID70350199
Molecular FormulaC30H36FN3O
Molecular Weight473.64 g/mol
Exact Mass473.28
IUPAC Name4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)cc3F)cc2)nc1
InChIInChI=1S/C30H36FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-26-21-33-30(34-22-26)27-16-13-24(14-17-27)23-35-29-18-15-25(20-32)19-28(29)31/h13-19,21-22H,2-12,23H2,1H3
InChIKeyNDWJBCLCDFGDET-UHFFFAOYSA-N
XLogP8.20
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile
CID 70350475
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
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-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
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 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile (CID 70350199) is 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile is CCCCCCCCCCCCc1cnc(-c2ccc(COc3ccc(C#N)cc3F)cc2)nc1.
What is the InChIKey of 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile?
The InChIKey is NDWJBCLCDFGDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-26-21-33-30(34-22-26)27-16-13-24(14-17-27)23-35-29-18-15-25(20-32)19-28(29)31/h13-19,21-22H,2-12,23H2,1H3.
What are the key properties of 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile?
4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile has a molecular weight of 473.64 g/mol, XLogP of 8.20, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 70350199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).