5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate

C21H21F3O4 — CID 158243019

IUPAC5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate
SMILESCCOC(=O)C(CCC(=O)OCc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3O4/c1-2-27-20(26)17(16-10-6-7-11-18(16)21(22,23)24)12-13-19(25)28-14-15-8-4-3-5-9-15/h3-11,17H,2,12-14H2,1H3
InChIKeyGFTYJXOARFJYEZ-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.88
Rot. Bonds8

About 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate

5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate (PubChem CID 158243019) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate
PubChem CID158243019
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate
SMILESCCOC(=O)C(CCC(=O)OCc1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3O4/c1-2-27-20(26)17(16-10-6-7-11-18(16)21(22,23)24)12-13-19(25)28-14-15-8-4-3-5-9-15/h3-11,17H,2,12-14H2,1H3
InChIKeyGFTYJXOARFJYEZ-UHFFFAOYSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate (CID 158243019) is 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate is CCOC(=O)C(CCC(=O)OCc1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
The InChIKey is GFTYJXOARFJYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-2-27-20(26)17(16-10-6-7-11-18(16)21(22,23)24)12-13-19(25)28-14-15-8-4-3-5-9-15/h3-11,17H,2,12-14H2,1H3.
What are the key properties of 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate?
5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate has a molecular weight of 394.39 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-ethyl 2-[2-(trifluoromethyl)phenyl]pentanedioate is sourced from PubChem (CID 158243019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).