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

C18H17ClO4 — CID 68612439

IUPAC[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
SMILESCOc1cc(C=Cc2ccc(OC(C)=O)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C18H17ClO4/c1-12(20)23-18-7-6-13(10-17(18)19)4-5-14-8-15(21-2)11-16(9-14)22-3/h4-11H,1-3H3
InChIKeyVDIKDQFVGLYTOZ-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.45
Rot. Bonds5

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

[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate (PubChem CID 68612439) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
PubChem CID68612439
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
SMILESCOc1cc(C=Cc2ccc(OC(C)=O)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C18H17ClO4/c1-12(20)23-18-7-6-13(10-17(18)19)4-5-14-8-15(21-2)11-16(9-14)22-3/h4-11H,1-3H3
InChIKeyVDIKDQFVGLYTOZ-UHFFFAOYSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.45
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 [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
The IUPAC name of [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate (CID 68612439) is [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate is COc1cc(C=Cc2ccc(OC(C)=O)c(Cl)c2)cc(OC)c1.
What is the InChIKey of [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
The InChIKey is VDIKDQFVGLYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-12(20)23-18-7-6-13(10-17(18)19)4-5-14-8-15(21-2)11-16(9-14)22-3/h4-11H,1-3H3.
What are the key properties of [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate?
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate has a molecular weight of 332.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 68612439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).