[4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate

C13H12F2O4 — CID 46884809

IUPAC[4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate
SMILESC=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(F)c1F
InChIInChI=1S/C13H12F2O4/c1-4-10(18-7(2)16)9-5-6-11(19-8(3)17)13(15)12(9)14/h4-6,10H,1H2,2-3H3/t10-/m0/s1
InChIKeyQZURAMSDILHKDE-JTQLQIEISA-N
MW270.23 g/mol
LogP2.68
Rot. Bonds4

About [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate

[4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate (PubChem CID 46884809) has the molecular formula C13H12F2O4 and a molecular weight of 270.23 g/mol. Its IUPAC name is [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate.

Molecular Properties

Compound Name[4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate
PubChem CID46884809
Molecular FormulaC13H12F2O4
Molecular Weight270.23 g/mol
Exact Mass270.07
IUPAC Name[4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate
SMILESC=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(F)c1F
InChIInChI=1S/C13H12F2O4/c1-4-10(18-7(2)16)9-5-6-11(19-8(3)17)13(15)12(9)14/h4-6,10H,1H2,2-3H3/t10-/m0/s1
InChIKeyQZURAMSDILHKDE-JTQLQIEISA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate?
The IUPAC name of [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate (CID 46884809) is [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate.
What is the SMILES notation for [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate?
The canonical SMILES for [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate is C=C[C@H](OC(C)=O)c1ccc(OC(C)=O)c(F)c1F.
What is the InChIKey of [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate?
The InChIKey is QZURAMSDILHKDE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F2O4/c1-4-10(18-7(2)16)9-5-6-11(19-8(3)17)13(15)12(9)14/h4-6,10H,1H2,2-3H3/t10-/m0/s1.
What are the key properties of [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate?
[4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate has a molecular weight of 270.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-acetyloxyprop-2-enyl]-2,3-difluorophenyl] acetate is sourced from PubChem (CID 46884809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).