3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine

C31H30FNO2 — CID 59156687

IUPAC3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine
SMILESCOc1c(/C=C/c2ccccc2F)cc(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C31H30FNO2/c1-31(2,3)27-20-25(19-24(29(27)34-4)17-16-23-13-8-9-15-28(23)32)26-14-10-18-33-30(26)35-21-22-11-6-5-7-12-22/h5-20H,21H2,1-4H3/b17-16+
InChIKeyYOQDCODBTMYWHI-WUKNDPDISA-N
MW467.58 g/mol
LogP7.94
Rot. Bonds7

About 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine

3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine (PubChem CID 59156687) has the molecular formula C31H30FNO2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine
PubChem CID59156687
Molecular FormulaC31H30FNO2
Molecular Weight467.58 g/mol
Exact Mass467.23
IUPAC Name3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine
SMILESCOc1c(/C=C/c2ccccc2F)cc(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C31H30FNO2/c1-31(2,3)27-20-25(19-24(29(27)34-4)17-16-23-13-8-9-15-28(23)32)26-14-10-18-33-30(26)35-21-22-11-6-5-7-12-22/h5-20H,21H2,1-4H3/b17-16+
InChIKeyYOQDCODBTMYWHI-WUKNDPDISA-N
XLogP7.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine?
The IUPAC name of 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine (CID 59156687) is 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine.
What is the SMILES notation for 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine?
The canonical SMILES for 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine is COc1c(/C=C/c2ccccc2F)cc(-c2cccnc2OCc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine?
The InChIKey is YOQDCODBTMYWHI-WUKNDPDISA-N. The full InChI is InChI=1S/C31H30FNO2/c1-31(2,3)27-20-25(19-24(29(27)34-4)17-16-23-13-8-9-15-28(23)32)26-14-10-18-33-30(26)35-21-22-11-6-5-7-12-22/h5-20H,21H2,1-4H3/b17-16+.
What are the key properties of 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine?
3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine has a molecular weight of 467.58 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-[(E)-2-(2-fluorophenyl)ethenyl]-4-methoxyphenyl]-2-phenylmethoxypyridine is sourced from PubChem (CID 59156687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).