(5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one

C27H28O4S — CID 73345985

IUPAC(5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCC(C)=CCC/C(C)=C\C=C1/OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H28O4S/c1-19(2)9-8-10-20(3)13-18-24-25(22-14-16-23(17-15-22)32(4,29)30)26(27(28)31-24)21-11-6-5-7-12-21/h5-7,9,11-18H,8,10H2,1-4H3/b20-13-,24-18-
InChIKeyASGPIGFSHWUKJO-ZAILDJOHSA-N
MW448.58 g/mol
LogP6.13
Rot. Bonds7

About (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one

(5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (PubChem CID 73345985) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
PubChem CID73345985
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Name(5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCC(C)=CCC/C(C)=C\C=C1/OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H28O4S/c1-19(2)9-8-10-20(3)13-18-24-25(22-14-16-23(17-15-22)32(4,29)30)26(27(28)31-24)21-11-6-5-7-12-21/h5-7,9,11-18H,8,10H2,1-4H3/b20-13-,24-18-
InChIKeyASGPIGFSHWUKJO-ZAILDJOHSA-N
XLogP6.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The IUPAC name of (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (CID 73345985) is (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The canonical SMILES for (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is CC(C)=CCC/C(C)=C\C=C1/OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The InChIKey is ASGPIGFSHWUKJO-ZAILDJOHSA-N. The full InChI is InChI=1S/C27H28O4S/c1-19(2)9-8-10-20(3)13-18-24-25(22-14-16-23(17-15-22)32(4,29)30)26(27(28)31-24)21-11-6-5-7-12-21/h5-7,9,11-18H,8,10H2,1-4H3/b20-13-,24-18-.
What are the key properties of (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
(5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one has a molecular weight of 448.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2Z)-3,7-dimethylocta-2,6-dienylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is sourced from PubChem (CID 73345985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).