3-Chlorostilbene

C14H11Cl — CID 5376090

IUPAC1-chloro-3-[(E)-2-phenylethenyl]benzene
SMILESC1=CC=C(C=C1)/C=C/C2=CC(=CC=C2)Cl
InChIInChI=1S/C14H11Cl/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
InChIKeyLLSLQJAZJCNYQW-MDZDMXLPSA-N
MW214.69 g/mol
LogP5.20
Rot. Bonds2

About 3-Chlorostilbene

3-Chlorostilbene (PubChem CID 5376090) has the molecular formula C14H11Cl and a molecular weight of 214.69 g/mol. Its IUPAC name is 1-chloro-3-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name3-Chlorostilbene
PubChem CID5376090
Molecular FormulaC14H11Cl
Molecular Weight214.69 g/mol
Exact Mass214.05
IUPAC Name1-chloro-3-[(E)-2-phenylethenyl]benzene
SMILESC1=CC=C(C=C1)/C=C/C2=CC(=CC=C2)Cl
InChIInChI=1S/C14H11Cl/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
InChIKeyLLSLQJAZJCNYQW-MDZDMXLPSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity203

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.69
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-Chlorostilbene?
The IUPAC name of 3-Chlorostilbene (CID 5376090) is 1-chloro-3-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 3-Chlorostilbene?
The canonical SMILES for 3-Chlorostilbene is C1=CC=C(C=C1)/C=C/C2=CC(=CC=C2)Cl.
What is the InChIKey of 3-Chlorostilbene?
The InChIKey is LLSLQJAZJCNYQW-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H11Cl/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+.
What are the key properties of 3-Chlorostilbene?
3-Chlorostilbene has a molecular weight of 214.69 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Chlorostilbene is sourced from PubChem (CID 5376090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).