3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate

C41H51FO5S — CID 57244186

About 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate

3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate (PubChem CID 57244186) has the molecular formula C41H51FO5S and a molecular weight of 674.92 g/mol. Its IUPAC name is 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate
• PubChem CID: 57244186
• Molecular Formula: C41H51FO5S
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.34
• IUPAC Name: 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate
• SMILES: CCCCCC=CCC=CCC=CCCCCC(=O)OCCCOC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21
• InChI: InChI=1S/C41H51FO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40(43)46-27-19-28-47-41(44)31-38-32(2)37(36-26-23-34(42)30-39(36)38)29-33-21-24-35(25-22-33)48(3)45/h8-9,11-12,14-15,21-26,29-30H,4-7,10,13,16-20,27-28,31H2,1-3H3
• InChIKey: NSOKELFHWKERIO-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate?

The IUPAC name of 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate (CID 57244186) is 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate.

What is the SMILES notation for 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate?

The canonical SMILES for 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate is CCCCCC=CCC=CCC=CCCCCC(=O)OCCCOC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21.

What is the InChIKey of 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate?

The InChIKey is NSOKELFHWKERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40(43)46-27-19-28-47-41(44)31-38-32(2)37(36-26-23-34(42)30-39(36)38)29-33-21-24-35(25-22-33)48(3)45/h8-9,11-12,14-15,21-26,29-30H,4-7,10,13,16-20,27-28,31H2,1-3H3.

What are the key properties of 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate?

3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate has a molecular weight of 674.92 g/mol, XLogP of 10.35, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl octadeca-6,9,12-trienoate is sourced from PubChem (CID 57244186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).