3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine

C18H20FNO2 — CID 175586759

IUPAC3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine
SMILESCOc1cc(/C=C/c2cccnc2)c(F)c(OC)c1C(C)C
InChIInChI=1S/C18H20FNO2/c1-12(2)16-15(21-3)10-14(17(19)18(16)22-4)8-7-13-6-5-9-20-11-13/h5-12H,1-4H3/b8-7+
InChIKeyBATVQSGYTDOBGQ-BQYQJAHWSA-N
MW301.36 g/mol
LogP4.53
Rot. Bonds5

About 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine

3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine (PubChem CID 175586759) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine.

Molecular Properties

Compound Name3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine
PubChem CID175586759
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine
SMILESCOc1cc(/C=C/c2cccnc2)c(F)c(OC)c1C(C)C
InChIInChI=1S/C18H20FNO2/c1-12(2)16-15(21-3)10-14(17(19)18(16)22-4)8-7-13-6-5-9-20-11-13/h5-12H,1-4H3/b8-7+
InChIKeyBATVQSGYTDOBGQ-BQYQJAHWSA-N
XLogP4.53
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine?
The IUPAC name of 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine (CID 175586759) is 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine.
What is the SMILES notation for 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine?
The canonical SMILES for 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine is COc1cc(/C=C/c2cccnc2)c(F)c(OC)c1C(C)C.
What is the InChIKey of 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine?
The InChIKey is BATVQSGYTDOBGQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-12(2)16-15(21-3)10-14(17(19)18(16)22-4)8-7-13-6-5-9-20-11-13/h5-12H,1-4H3/b8-7+.
What are the key properties of 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine?
3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine has a molecular weight of 301.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]pyridine is sourced from PubChem (CID 175586759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).