2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile

C18H18N2O2 — CID 24973705

IUPAC2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile
SMILESC=C(CCc1ncccc1C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H18N2O2/c1-13(6-8-16-15(12-19)5-4-10-20-16)14-7-9-17(21-2)18(11-14)22-3/h4-5,7,9-11H,1,6,8H2,2-3H3
InChIKeySLHJQLSWZFTONI-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.62
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile

2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile (PubChem CID 24973705) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile
PubChem CID24973705
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile
SMILESC=C(CCc1ncccc1C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H18N2O2/c1-13(6-8-16-15(12-19)5-4-10-20-16)14-7-9-17(21-2)18(11-14)22-3/h4-5,7,9-11H,1,6,8H2,2-3H3
InChIKeySLHJQLSWZFTONI-UHFFFAOYSA-N
XLogP3.62
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile (CID 24973705) is 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile is C=C(CCc1ncccc1C#N)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile?
The InChIKey is SLHJQLSWZFTONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(6-8-16-15(12-19)5-4-10-20-16)14-7-9-17(21-2)18(11-14)22-3/h4-5,7,9-11H,1,6,8H2,2-3H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile?
2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)but-3-enyl]pyridine-3-carbonitrile is sourced from PubChem (CID 24973705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).