[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate

C22H24N2O2 — CID 46702694

IUPAC[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C22H24N2O2/c1-22(2,3)21(25)26-19-10-8-16(9-11-19)14-17-6-5-13-24-20(17)18-7-4-12-23-15-18/h4,7-12,14-15H,5-6,13H2,1-3H3/b17-14+
InChIKeyXGLKCQIBWCTWQG-SAPNQHFASA-N
MW348.45 g/mol
LogP4.70
Rot. Bonds3

About [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 46702694) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID46702694
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C22H24N2O2/c1-22(2,3)21(25)26-19-10-8-16(9-11-19)14-17-6-5-13-24-20(17)18-7-4-12-23-15-18/h4,7-12,14-15H,5-6,13H2,1-3H3/b17-14+
InChIKeyXGLKCQIBWCTWQG-SAPNQHFASA-N
XLogP4.70
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate (CID 46702694) is [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.
What is the InChIKey of [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is XGLKCQIBWCTWQG-SAPNQHFASA-N. The full InChI is InChI=1S/C22H24N2O2/c1-22(2,3)21(25)26-19-10-8-16(9-11-19)14-17-6-5-13-24-20(17)18-7-4-12-23-15-18/h4,7-12,14-15H,5-6,13H2,1-3H3/b17-14+.
What are the key properties of [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate?
[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 348.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46702694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).