3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine

C28H23ClN2 — CID 122451518

IUPAC3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine
SMILESCC(C)=C(c1cccnc1)c1cc(Cl)cc(/C=C/c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H23ClN2/c1-20(2)28(25-4-3-13-31-19-25)26-16-22(17-27(29)18-26)6-5-21-7-9-23(10-8-21)24-11-14-30-15-12-24/h3-19H,1-2H3/b6-5+
InChIKeyCWAMCYWRYZAFOX-AATRIKPKSA-N
MW422.96 g/mol
LogP7.81
Rot. Bonds5

About 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine

3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine (PubChem CID 122451518) has the molecular formula C28H23ClN2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine.

Molecular Properties

Compound Name3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine
PubChem CID122451518
Molecular FormulaC28H23ClN2
Molecular Weight422.96 g/mol
Exact Mass422.15
IUPAC Name3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine
SMILESCC(C)=C(c1cccnc1)c1cc(Cl)cc(/C=C/c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H23ClN2/c1-20(2)28(25-4-3-13-31-19-25)26-16-22(17-27(29)18-26)6-5-21-7-9-23(10-8-21)24-11-14-30-15-12-24/h3-19H,1-2H3/b6-5+
InChIKeyCWAMCYWRYZAFOX-AATRIKPKSA-N
XLogP7.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine?
The IUPAC name of 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine (CID 122451518) is 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine.
What is the SMILES notation for 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine?
The canonical SMILES for 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine is CC(C)=C(c1cccnc1)c1cc(Cl)cc(/C=C/c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine?
The InChIKey is CWAMCYWRYZAFOX-AATRIKPKSA-N. The full InChI is InChI=1S/C28H23ClN2/c1-20(2)28(25-4-3-13-31-19-25)26-16-22(17-27(29)18-26)6-5-21-7-9-23(10-8-21)24-11-14-30-15-12-24/h3-19H,1-2H3/b6-5+.
What are the key properties of 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine?
3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine has a molecular weight of 422.96 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine is sourced from PubChem (CID 122451518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).