2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one

C24H26O4S — CID 11212036

IUPAC2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
SMILESCC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCC3)C2=O)cc1
InChIInChI=1S/C24H26O4S/c1-16(2)17-6-8-18(9-7-17)21-22(28-24(23(21)25)14-4-5-15-24)19-10-12-20(13-11-19)29(3,26)27/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyDMXFGVSTNVNKJF-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.99
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one

2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one (PubChem CID 11212036) has the molecular formula C24H26O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
PubChem CID11212036
Molecular FormulaC24H26O4S
Molecular Weight410.54 g/mol
Exact Mass410.16
IUPAC Name2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
SMILESCC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCC3)C2=O)cc1
InChIInChI=1S/C24H26O4S/c1-16(2)17-6-8-18(9-7-17)21-22(28-24(23(21)25)14-4-5-15-24)19-10-12-20(13-11-19)29(3,26)27/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyDMXFGVSTNVNKJF-UHFFFAOYSA-N
XLogP4.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one (CID 11212036) is 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one is CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCC3)C2=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
The InChIKey is DMXFGVSTNVNKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S/c1-16(2)17-6-8-18(9-7-17)21-22(28-24(23(21)25)14-4-5-15-24)19-10-12-20(13-11-19)29(3,26)27/h6-13,16H,4-5,14-15H2,1-3H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one has a molecular weight of 410.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-(4-propan-2-ylphenyl)-1-oxaspiro[4.4]non-2-en-4-one is sourced from PubChem (CID 11212036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).