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

C25H21NO2 — CID 155516842

IUPACprop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
SMILESC=CCOC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C25H21NO2/c1-2-19-28-25(27)24-13-11-22(12-14-24)8-7-20-3-5-21(6-4-20)9-10-23-15-17-26-18-16-23/h2-18H,1,19H2/b8-7+,10-9+
InChIKeyVJXGWRMWRTUWFU-XBLVEGMJSA-N
MW367.45 g/mol
LogP5.77
Rot. Bonds7

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

prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate (PubChem CID 155516842) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
PubChem CID155516842
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Nameprop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
SMILESC=CCOC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C25H21NO2/c1-2-19-28-25(27)24-13-11-22(12-14-24)8-7-20-3-5-21(6-4-20)9-10-23-15-17-26-18-16-23/h2-18H,1,19H2/b8-7+,10-9+
InChIKeyVJXGWRMWRTUWFU-XBLVEGMJSA-N
XLogP5.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
The IUPAC name of prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate (CID 155516842) is prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate is C=CCOC(=O)c1ccc(/C=C/c2ccc(/C=C/c3ccncc3)cc2)cc1.
What is the InChIKey of prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
The InChIKey is VJXGWRMWRTUWFU-XBLVEGMJSA-N. The full InChI is InChI=1S/C25H21NO2/c1-2-19-28-25(27)24-13-11-22(12-14-24)8-7-20-3-5-21(6-4-20)9-10-23-15-17-26-18-16-23/h2-18H,1,19H2/b8-7+,10-9+.
What are the key properties of prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate?
prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate has a molecular weight of 367.45 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 155516842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).