3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione

C17H15Cl2F3O4 — CID 68574440

IUPAC3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione
SMILESO=C1OC2(CCC(OCC(F)(F)F)CC2)C(=O)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2F3O4/c18-9-1-2-11(12(19)7-9)13-14(23)16(26-15(13)24)5-3-10(4-6-16)25-8-17(20,21)22/h1-2,7,10,13H,3-6,8H2
InChIKeyQJHUYOHDBXJQLG-UHFFFAOYSA-N
MW411.20 g/mol
LogP4.46
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione

3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 68574440) has the molecular formula C17H15Cl2F3O4 and a molecular weight of 411.20 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID68574440
Molecular FormulaC17H15Cl2F3O4
Molecular Weight411.20 g/mol
Exact Mass410.03
IUPAC Name3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione
SMILESO=C1OC2(CCC(OCC(F)(F)F)CC2)C(=O)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2F3O4/c18-9-1-2-11(12(19)7-9)13-14(23)16(26-15(13)24)5-3-10(4-6-16)25-8-17(20,21)22/h1-2,7,10,13H,3-6,8H2
InChIKeyQJHUYOHDBXJQLG-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione (CID 68574440) is 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione is O=C1OC2(CCC(OCC(F)(F)F)CC2)C(=O)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is QJHUYOHDBXJQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3O4/c18-9-1-2-11(12(19)7-9)13-14(23)16(26-15(13)24)5-3-10(4-6-16)25-8-17(20,21)22/h1-2,7,10,13H,3-6,8H2.
What are the key properties of 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione?
3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 411.20 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 68574440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).