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

C16H12F2O2 — CID 11173382

IUPAC[4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H12F2O2/c1-11(19)20-16-6-4-12(5-7-16)2-3-13-8-14(17)10-15(18)9-13/h2-10H,1H3/b3-2+
InChIKeyDZZTWCXKYNKNQY-NSCUHMNNSA-N
MW274.27 g/mol
LogP4.06
Rot. Bonds3

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

[4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate (PubChem CID 11173382) has the molecular formula C16H12F2O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate
PubChem CID11173382
Molecular FormulaC16H12F2O2
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name[4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H12F2O2/c1-11(19)20-16-6-4-12(5-7-16)2-3-13-8-14(17)10-15(18)9-13/h2-10H,1H3/b3-2+
InChIKeyDZZTWCXKYNKNQY-NSCUHMNNSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate (CID 11173382) is [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/c2cc(F)cc(F)c2)cc1.
What is the InChIKey of [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate?
The InChIKey is DZZTWCXKYNKNQY-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H12F2O2/c1-11(19)20-16-6-4-12(5-7-16)2-3-13-8-14(17)10-15(18)9-13/h2-10H,1H3/b3-2+.
What are the key properties of [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate?
[4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate has a molecular weight of 274.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-difluorophenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 11173382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).