[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate

C25H23F3O6S — CID 89297169

IUPAC[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
SMILESO=C1CC(=O)C(Cc2ccc(OCC(OCOC(=O)C3CC3)c3ccc(C(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C25H23F3O6S/c26-25(27,28)18-7-5-16(6-8-18)21(33-14-34-24(31)17-3-4-17)13-32-19-9-1-15(2-10-19)11-22-20(29)12-23(30)35-22/h1-2,5-10,17,21-22H,3-4,11-14H2
InChIKeyINVXCWBJJKBJKR-UHFFFAOYSA-N
MW508.51 g/mol
LogP4.90
Rot. Bonds10

About [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate (PubChem CID 89297169) has the molecular formula C25H23F3O6S and a molecular weight of 508.51 g/mol. Its IUPAC name is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
PubChem CID89297169
Molecular FormulaC25H23F3O6S
Molecular Weight508.51 g/mol
Exact Mass508.12
IUPAC Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
SMILESO=C1CC(=O)C(Cc2ccc(OCC(OCOC(=O)C3CC3)c3ccc(C(F)(F)F)cc3)cc2)S1
InChIInChI=1S/C25H23F3O6S/c26-25(27,28)18-7-5-16(6-8-18)21(33-14-34-24(31)17-3-4-17)13-32-19-9-1-15(2-10-19)11-22-20(29)12-23(30)35-22/h1-2,5-10,17,21-22H,3-4,11-14H2
InChIKeyINVXCWBJJKBJKR-UHFFFAOYSA-N
XLogP4.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate?
The IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate (CID 89297169) is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate.
What is the SMILES notation for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate?
The canonical SMILES for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate is O=C1CC(=O)C(Cc2ccc(OCC(OCOC(=O)C3CC3)c3ccc(C(F)(F)F)cc3)cc2)S1.
What is the InChIKey of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate?
The InChIKey is INVXCWBJJKBJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O6S/c26-25(27,28)18-7-5-16(6-8-18)21(33-14-34-24(31)17-3-4-17)13-32-19-9-1-15(2-10-19)11-22-20(29)12-23(30)35-22/h1-2,5-10,17,21-22H,3-4,11-14H2.
What are the key properties of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate?
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate has a molecular weight of 508.51 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate is sourced from PubChem (CID 89297169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).