1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate

C24H27F3O5 — CID 18600361

IUPAC1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate
SMILESCCC[C@H]1OC[C@@H](OCc2ccccc2C(F)(F)F)[C@@H](C(C)OC(=O)c2ccccc2)O1
InChIInChI=1S/C24H27F3O5/c1-3-9-21-30-15-20(29-14-18-12-7-8-13-19(18)24(25,26)27)22(32-21)16(2)31-23(28)17-10-5-4-6-11-17/h4-8,10-13,16,20-22H,3,9,14-15H2,1-2H3/t16?,20-,21+,22-/m1/s1
InChIKeyIZZQJUVHLXTCBT-RMPKKBHGSA-N
MW452.47 g/mol
LogP5.38
Rot. Bonds8

About 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate

1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate (PubChem CID 18600361) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate.

Molecular Properties

Compound Name1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate
PubChem CID18600361
Molecular FormulaC24H27F3O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate
SMILESCCC[C@H]1OC[C@@H](OCc2ccccc2C(F)(F)F)[C@@H](C(C)OC(=O)c2ccccc2)O1
InChIInChI=1S/C24H27F3O5/c1-3-9-21-30-15-20(29-14-18-12-7-8-13-19(18)24(25,26)27)22(32-21)16(2)31-23(28)17-10-5-4-6-11-17/h4-8,10-13,16,20-22H,3,9,14-15H2,1-2H3/t16?,20-,21+,22-/m1/s1
InChIKeyIZZQJUVHLXTCBT-RMPKKBHGSA-N
XLogP5.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate?
The IUPAC name of 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate (CID 18600361) is 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate.
What is the SMILES notation for 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate?
The canonical SMILES for 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate is CCC[C@H]1OC[C@@H](OCc2ccccc2C(F)(F)F)[C@@H](C(C)OC(=O)c2ccccc2)O1.
What is the InChIKey of 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate?
The InChIKey is IZZQJUVHLXTCBT-RMPKKBHGSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-3-9-21-30-15-20(29-14-18-12-7-8-13-19(18)24(25,26)27)22(32-21)16(2)31-23(28)17-10-5-4-6-11-17/h4-8,10-13,16,20-22H,3,9,14-15H2,1-2H3/t16?,20-,21+,22-/m1/s1.
What are the key properties of 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate?
1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate has a molecular weight of 452.47 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5R)-2-propyl-5-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-dioxan-4-yl]ethyl benzoate is sourced from PubChem (CID 18600361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).