3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one

C23H23FO3 — CID 58436303

IUPAC3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C23H23FO3/c1-3-15-8-11-18(16-6-9-17(24)10-7-16)14(2)19(15)20-21(25)23(27-22(20)26)12-4-5-13-23/h6-11,25H,3-5,12-13H2,1-2H3
InChIKeyADZYZYAOJXBDMA-UHFFFAOYSA-N
MW366.43 g/mol
LogP5.50
Rot. Bonds3

About 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one

3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 58436303) has the molecular formula C23H23FO3 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID58436303
Molecular FormulaC23H23FO3
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C23H23FO3/c1-3-15-8-11-18(16-6-9-17(24)10-7-16)14(2)19(15)20-21(25)23(27-22(20)26)12-4-5-13-23/h6-11,25H,3-5,12-13H2,1-2H3
InChIKeyADZYZYAOJXBDMA-UHFFFAOYSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one (CID 58436303) is 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one is CCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCC2)OC1=O.
What is the InChIKey of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is ADZYZYAOJXBDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO3/c1-3-15-8-11-18(16-6-9-17(24)10-7-16)14(2)19(15)20-21(25)23(27-22(20)26)12-4-5-13-23/h6-11,25H,3-5,12-13H2,1-2H3.
What are the key properties of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one?
3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 366.43 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 58436303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).