(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

C26H27FO4S — CID 142347406

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 142347406) has the molecular formula C26H27FO4S and a molecular weight of 454.56 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

• Compound Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
• PubChem CID: 142347406
• Molecular Formula: C26H27FO4S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.16
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
• SMILES: CSc1ccc(/C=C2/C(C)=C(CC(=O)OCC3COC(C)(C)O3)c3cc(F)ccc32)cc1
• InChI: InChI=1S/C26H27FO4S/c1-16-22(11-17-5-8-20(32-4)9-6-17)21-10-7-18(27)12-24(21)23(16)13-25(28)29-14-19-15-30-26(2,3)31-19/h5-12,19H,13-15H2,1-4H3/b22-11-
• InChIKey: LLFSEGLOTYSUIO-JJFYIABZSA-N
• XLogP: 5.96
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?

The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 142347406) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?

The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCC3COC(C)(C)O3)c3cc(F)ccc32)cc1.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?

The InChIKey is LLFSEGLOTYSUIO-JJFYIABZSA-N. The full InChI is InChI=1S/C26H27FO4S/c1-16-22(11-17-5-8-20(32-4)9-6-17)21-10-7-18(27)12-24(21)23(16)13-25(28)29-14-19-15-30-26(2,3)31-19/h5-12,19H,13-15H2,1-4H3/b22-11-.

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 454.56 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 142347406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).