methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate

C23H19NO2 — CID 155542899

IUPACmethyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-26-23(25)22-12-10-20(11-13-22)7-6-18-2-4-19(5-3-18)8-9-21-14-16-24-17-15-21/h2-17H,1H3/b7-6+,9-8+
InChIKeyAHFHEUGDJKSPJL-BLHCBFLLSA-N
MW341.41 g/mol
LogP5.21
Rot. Bonds5

About methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate

methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate (PubChem CID 155542899) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
PubChem CID155542899
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-26-23(25)22-12-10-20(11-13-22)7-6-18-2-4-19(5-3-18)8-9-21-14-16-24-17-15-21/h2-17H,1H3/b7-6+,9-8+
InChIKeyAHFHEUGDJKSPJL-BLHCBFLLSA-N
XLogP5.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate (CID 155542899) is methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
The InChIKey is AHFHEUGDJKSPJL-BLHCBFLLSA-N. The full InChI is InChI=1S/C23H19NO2/c1-26-23(25)22-12-10-20(11-13-22)7-6-18-2-4-19(5-3-18)8-9-21-14-16-24-17-15-21/h2-17H,1H3/b7-6+,9-8+.
What are the key properties of methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 155542899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).