[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H20F4O6 — CID 10074382

IUPAC[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H20F4O6/c1-31-24(25(27,28)29,16-5-3-2-4-6-16)23(30)33-15-20-14-32-21-12-11-19(13-22(21)35-20)34-18-9-7-17(26)8-10-18/h2-13,20H,14-15H2,1H3/t20-,24?/m1/s1
InChIKeyPDIQAGDUOYYBOV-CGHJUBPDSA-N
MW492.42 g/mol
LogP5.41
Rot. Bonds7

About [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10074382) has the molecular formula C25H20F4O6 and a molecular weight of 492.42 g/mol. Its IUPAC name is [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10074382
Molecular FormulaC25H20F4O6
Molecular Weight492.42 g/mol
Exact Mass492.12
IUPAC Name[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H20F4O6/c1-31-24(25(27,28)29,16-5-3-2-4-6-16)23(30)33-15-20-14-32-21-12-11-19(13-22(21)35-20)34-18-9-7-17(26)8-10-18/h2-13,20H,14-15H2,1H3/t20-,24?/m1/s1
InChIKeyPDIQAGDUOYYBOV-CGHJUBPDSA-N
XLogP5.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate 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 [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10074382) is [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OC[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PDIQAGDUOYYBOV-CGHJUBPDSA-N. The full InChI is InChI=1S/C25H20F4O6/c1-31-24(25(27,28)29,16-5-3-2-4-6-16)23(30)33-15-20-14-32-21-12-11-19(13-22(21)35-20)34-18-9-7-17(26)8-10-18/h2-13,20H,14-15H2,1H3/t20-,24?/m1/s1.
What are the key properties of [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 492.42 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10074382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).