[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate

C18H18O4 — CID 70089113

IUPAC[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
SMILESCOc1cc(C=Cc2ccc(OC(C)=O)cc2)cc(OC)c1
InChIInChI=1S/C18H18O4/c1-13(19)22-16-8-6-14(7-9-16)4-5-15-10-17(20-2)12-18(11-15)21-3/h4-12H,1-3H3
InChIKeyZXUAYFOXIYGOLN-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.80
Rot. Bonds5

About [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate

[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate (PubChem CID 70089113) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
PubChem CID70089113
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
SMILESCOc1cc(C=Cc2ccc(OC(C)=O)cc2)cc(OC)c1
InChIInChI=1S/C18H18O4/c1-13(19)22-16-8-6-14(7-9-16)4-5-15-10-17(20-2)12-18(11-15)21-3/h4-12H,1-3H3
InChIKeyZXUAYFOXIYGOLN-UHFFFAOYSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate (CID 70089113) is [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate is COc1cc(C=Cc2ccc(OC(C)=O)cc2)cc(OC)c1.
What is the InChIKey of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
The InChIKey is ZXUAYFOXIYGOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(19)22-16-8-6-14(7-9-16)4-5-15-10-17(20-2)12-18(11-15)21-3/h4-12H,1-3H3.
What are the key properties of [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 70089113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).