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

C19H18N2O2 — CID 46702533

IUPAC[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C19H18N2O2/c1-14(22)23-18-8-6-15(7-9-18)12-16-4-3-11-21-19(16)17-5-2-10-20-13-17/h2,5-10,12-13H,3-4,11H2,1H3/b16-12+
InChIKeyOXRJBKSEDCVQDH-FOWTUZBSSA-N
MW306.37 g/mol
LogP3.67
Rot. Bonds3

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

[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate (PubChem CID 46702533) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate
PubChem CID46702533
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C19H18N2O2/c1-14(22)23-18-8-6-15(7-9-18)12-16-4-3-11-21-19(16)17-5-2-10-20-13-17/h2,5-10,12-13H,3-4,11H2,1H3/b16-12+
InChIKeyOXRJBKSEDCVQDH-FOWTUZBSSA-N
XLogP3.67
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.67
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] acetate?
The IUPAC name of [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate (CID 46702533) is [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate is CC(=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] acetate?
The InChIKey is OXRJBKSEDCVQDH-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14(22)23-18-8-6-15(7-9-18)12-16-4-3-11-21-19(16)17-5-2-10-20-13-17/h2,5-10,12-13H,3-4,11H2,1H3/b16-12+.
What are the key properties of [4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate?
[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl] acetate has a molecular weight of 306.37 g/mol, XLogP of 3.67, 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] acetate is sourced from PubChem (CID 46702533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).