ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate

C26H28F4O6 — CID 139190863

IUPACethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@@]1(O)CCc2ccccc21.CCOC(=O)C(F)(F)[C@@]1(O)CCc2ccccc21
InChIInChI=1S/2C13H14F2O3/c2*1-2-18-11(16)13(14,15)12(17)8-7-9-5-3-4-6-10(9)12/h2*3-6,17H,2,7-8H2,1H3/t2*12-/m11/s1
InChIKeyUVKLLSUBHXODAB-FUKRVRFJSA-N
MW512.50 g/mol
LogP4.04
Rot. Bonds6

About ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate

ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate (PubChem CID 139190863) has the molecular formula C26H28F4O6 and a molecular weight of 512.50 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
PubChem CID139190863
Molecular FormulaC26H28F4O6
Molecular Weight512.50 g/mol
Exact Mass512.18
IUPAC Nameethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@@]1(O)CCc2ccccc21.CCOC(=O)C(F)(F)[C@@]1(O)CCc2ccccc21
InChIInChI=1S/2C13H14F2O3/c2*1-2-18-11(16)13(14,15)12(17)8-7-9-5-3-4-6-10(9)12/h2*3-6,17H,2,7-8H2,1H3/t2*12-/m11/s1
InChIKeyUVKLLSUBHXODAB-FUKRVRFJSA-N
XLogP4.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate 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 ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate (CID 139190863) is ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate is CCOC(=O)C(F)(F)[C@@]1(O)CCc2ccccc21.CCOC(=O)C(F)(F)[C@@]1(O)CCc2ccccc21.
What is the InChIKey of ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The InChIKey is UVKLLSUBHXODAB-FUKRVRFJSA-N. The full InChI is InChI=1S/2C13H14F2O3/c2*1-2-18-11(16)13(14,15)12(17)8-7-9-5-3-4-6-10(9)12/h2*3-6,17H,2,7-8H2,1H3/t2*12-/m11/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate has a molecular weight of 512.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 139190863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).