5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one

C22H18O5S — CID 21472754

IUPAC5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one
SMILESCC1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H18O5S/c1-22(24)20(15-9-11-18(12-10-15)28(2,25)26)19(21(23)27-22)17-8-7-14-5-3-4-6-16(14)13-17/h3-13,24H,1-2H3
InChIKeyCHUNHRFIWQZFCI-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.42
Rot. Bonds3

About 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one

5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one (PubChem CID 21472754) has the molecular formula C22H18O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one.

Molecular Properties

Compound Name5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one
PubChem CID21472754
Molecular FormulaC22H18O5S
Molecular Weight394.45 g/mol
Exact Mass394.09
IUPAC Name5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one
SMILESCC1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H18O5S/c1-22(24)20(15-9-11-18(12-10-15)28(2,25)26)19(21(23)27-22)17-8-7-14-5-3-4-6-16(14)13-17/h3-13,24H,1-2H3
InChIKeyCHUNHRFIWQZFCI-UHFFFAOYSA-N
XLogP3.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one?
The IUPAC name of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one (CID 21472754) is 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one.
What is the SMILES notation for 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one?
The canonical SMILES for 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one is CC1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one?
The InChIKey is CHUNHRFIWQZFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5S/c1-22(24)20(15-9-11-18(12-10-15)28(2,25)26)19(21(23)27-22)17-8-7-14-5-3-4-6-16(14)13-17/h3-13,24H,1-2H3.
What are the key properties of 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one?
5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one has a molecular weight of 394.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-4-(4-methylsulfonylphenyl)-3-naphthalen-2-ylfuran-2-one is sourced from PubChem (CID 21472754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).