2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile

C22H22N2O2 — CID 70217144

IUPAC2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile
SMILESC=C(OC1=C(C)CCC(c2ncccc2C#N)C1)c1cccc(OC)c1
InChIInChI=1S/C22H22N2O2/c1-15-9-10-18(22-19(14-23)7-5-11-24-22)13-21(15)26-16(2)17-6-4-8-20(12-17)25-3/h4-8,11-12,18H,2,9-10,13H2,1,3H3
InChIKeyJMQBMTBTKYRCPX-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.19
Rot. Bonds5

About 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile

2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile (PubChem CID 70217144) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile
PubChem CID70217144
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile
SMILESC=C(OC1=C(C)CCC(c2ncccc2C#N)C1)c1cccc(OC)c1
InChIInChI=1S/C22H22N2O2/c1-15-9-10-18(22-19(14-23)7-5-11-24-22)13-21(15)26-16(2)17-6-4-8-20(12-17)25-3/h4-8,11-12,18H,2,9-10,13H2,1,3H3
InChIKeyJMQBMTBTKYRCPX-UHFFFAOYSA-N
XLogP5.19
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile (CID 70217144) is 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile is C=C(OC1=C(C)CCC(c2ncccc2C#N)C1)c1cccc(OC)c1.
What is the InChIKey of 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile?
The InChIKey is JMQBMTBTKYRCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-15-9-10-18(22-19(14-23)7-5-11-24-22)13-21(15)26-16(2)17-6-4-8-20(12-17)25-3/h4-8,11-12,18H,2,9-10,13H2,1,3H3.
What are the key properties of 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile?
2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3-methoxyphenyl)ethenoxy]-4-methylcyclohex-3-en-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 70217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).