5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one

C24H26O5S — CID 20649820

IUPAC5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC(C)=CCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1
InChIInChI=1S/C24H26O5S/c1-16(2)14-15-28-19-10-6-17(7-11-19)21-22(24(3,4)29-23(21)25)18-8-12-20(13-9-18)30(5,26)27/h6-14H,15H2,1-5H3
InChIKeyMRXJJSOOBMSYGI-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.68
Rot. Bonds6

About 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one

5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 20649820) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID20649820
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC(C)=CCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1
InChIInChI=1S/C24H26O5S/c1-16(2)14-15-28-19-10-6-17(7-11-19)21-22(24(3,4)29-23(21)25)18-8-12-20(13-9-18)30(5,26)27/h6-14H,15H2,1-5H3
InChIKeyMRXJJSOOBMSYGI-UHFFFAOYSA-N
XLogP4.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one (CID 20649820) is 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one is CC(C)=CCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1.
What is the InChIKey of 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is MRXJJSOOBMSYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5S/c1-16(2)14-15-28-19-10-6-17(7-11-19)21-22(24(3,4)29-23(21)25)18-8-12-20(13-9-18)30(5,26)27/h6-14H,15H2,1-5H3.
What are the key properties of 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one?
5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 426.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 20649820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).