2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate

C12H12F2O4 — CID 91656034

IUPAC2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2O4/c1-2-17-11(15)12(16)18-4-3-8-5-9(13)7-10(14)6-8/h5-7H,2-4H2,1H3
InChIKeyIOMVHAUIUGGPJY-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.61
Rot. Bonds4

About 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate

2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate (PubChem CID 91656034) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate
PubChem CID91656034
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2O4/c1-2-17-11(15)12(16)18-4-3-8-5-9(13)7-10(14)6-8/h5-7H,2-4H2,1H3
InChIKeyIOMVHAUIUGGPJY-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate (CID 91656034) is 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate is CCOC(=O)C(=O)OCCc1cc(F)cc(F)c1.
What is the InChIKey of 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate?
The InChIKey is IOMVHAUIUGGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-2-17-11(15)12(16)18-4-3-8-5-9(13)7-10(14)6-8/h5-7H,2-4H2,1H3.
What are the key properties of 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate?
2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate has a molecular weight of 258.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate is sourced from PubChem (CID 91656034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).