[(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C21H21F3O6 — CID 163034396

IUPAC[(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1cc(C[C@@H](C)OC(=O)C(OC)(c2ccccc2)C(F)(F)F)cc2c1OCO2
InChIInChI=1S/C21H21F3O6/c1-13(9-14-10-16(26-2)18-17(11-14)28-12-29-18)30-19(25)20(27-3,21(22,23)24)15-7-5-4-6-8-15/h4-8,10-11,13H,9,12H2,1-3H3/t13-,20?/m1/s1
InChIKeyGWZDZIFPYFLHJK-CRIUFTBBSA-N
MW426.39 g/mol
LogP4.00
Rot. Bonds7

About [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 163034396) has the molecular formula C21H21F3O6 and a molecular weight of 426.39 g/mol. Its IUPAC name is [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID163034396
Molecular FormulaC21H21F3O6
Molecular Weight426.39 g/mol
Exact Mass426.13
IUPAC Name[(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1cc(C[C@@H](C)OC(=O)C(OC)(c2ccccc2)C(F)(F)F)cc2c1OCO2
InChIInChI=1S/C21H21F3O6/c1-13(9-14-10-16(26-2)18-17(11-14)28-12-29-18)30-19(25)20(27-3,21(22,23)24)15-7-5-4-6-8-15/h4-8,10-11,13H,9,12H2,1-3H3/t13-,20?/m1/s1
InChIKeyGWZDZIFPYFLHJK-CRIUFTBBSA-N
XLogP4.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 163034396) is [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COc1cc(C[C@@H](C)OC(=O)C(OC)(c2ccccc2)C(F)(F)F)cc2c1OCO2.
What is the InChIKey of [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is GWZDZIFPYFLHJK-CRIUFTBBSA-N. The full InChI is InChI=1S/C21H21F3O6/c1-13(9-14-10-16(26-2)18-17(11-14)28-12-29-18)30-19(25)20(27-3,21(22,23)24)15-7-5-4-6-8-15/h4-8,10-11,13H,9,12H2,1-3H3/t13-,20?/m1/s1.
What are the key properties of [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 426.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 163034396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).