3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C24H25FO3 — CID 58436318

IUPAC3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C24H25FO3/c1-3-16-9-12-19(17-7-10-18(25)11-8-17)15(2)20(16)21-22(26)24(28-23(21)27)13-5-4-6-14-24/h7-12,26H,3-6,13-14H2,1-2H3
InChIKeyWQIXKUUVGDZKSF-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.89
Rot. Bonds3

About 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 58436318) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID58436318
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C24H25FO3/c1-3-16-9-12-19(17-7-10-18(25)11-8-17)15(2)20(16)21-22(26)24(28-23(21)27)13-5-4-6-14-24/h7-12,26H,3-6,13-14H2,1-2H3
InChIKeyWQIXKUUVGDZKSF-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.89
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[4.5]dec-3-en-2-one?
The IUPAC name of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 58436318) is 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is CCc1ccc(-c2ccc(F)cc2)c(C)c1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is WQIXKUUVGDZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3/c1-3-16-9-12-19(17-7-10-18(25)11-8-17)15(2)20(16)21-22(26)24(28-23(21)27)13-5-4-6-14-24/h7-12,26H,3-6,13-14H2,1-2H3.
What are the key properties of 3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 380.46 g/mol, XLogP of 5.89, 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[4.5]dec-3-en-2-one is sourced from PubChem (CID 58436318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).