[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate

C26H27FO4 — CID 58436319

IUPAC[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(OC(C)=O)C2(CCCCC2)OC1=O
InChIInChI=1S/C26H27FO4/c1-4-18-10-13-21(19-8-11-20(27)12-9-19)16(2)22(18)23-24(30-17(3)28)26(31-25(23)29)14-6-5-7-15-26/h8-13H,4-7,14-15H2,1-3H3
InChIKeyIYECAAQBZYXLBY-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.90
Rot. Bonds4

About [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate

[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate (PubChem CID 58436319) has the molecular formula C26H27FO4 and a molecular weight of 422.50 g/mol. Its IUPAC name is [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate.

Molecular Properties

Compound Name[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
PubChem CID58436319
Molecular FormulaC26H27FO4
Molecular Weight422.50 g/mol
Exact Mass422.19
IUPAC Name[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(OC(C)=O)C2(CCCCC2)OC1=O
InChIInChI=1S/C26H27FO4/c1-4-18-10-13-21(19-8-11-20(27)12-9-19)16(2)22(18)23-24(30-17(3)28)26(31-25(23)29)14-6-5-7-15-26/h8-13H,4-7,14-15H2,1-3H3
InChIKeyIYECAAQBZYXLBY-UHFFFAOYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The IUPAC name of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate (CID 58436319) is [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate.
What is the SMILES notation for [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The canonical SMILES for [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate is CCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(OC(C)=O)C2(CCCCC2)OC1=O.
What is the InChIKey of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
The InChIKey is IYECAAQBZYXLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO4/c1-4-18-10-13-21(19-8-11-20(27)12-9-19)16(2)22(18)23-24(30-17(3)28)26(31-25(23)29)14-6-5-7-15-26/h8-13H,4-7,14-15H2,1-3H3.
What are the key properties of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate?
[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate has a molecular weight of 422.50 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate is sourced from PubChem (CID 58436319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).