4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C54H64F2O11P2S2 — CID 162198012

About 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 162198012) has the molecular formula C54H64F2O11P2S2 and a molecular weight of 1053.17 g/mol. Its IUPAC name is 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

• Compound Name: 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• PubChem CID: 162198012
• Molecular Formula: C54H64F2O11P2S2
• Molecular Weight: 1053.17 g/mol
• Exact Mass: 1052.33
• IUPAC Name: 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• SMILES: CCOP(C)(=O)OCCCCOC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21.CCOP(C)(=O)OCCCCOC(=O)CC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21
• InChI: InChI=1S/C27H32FO6PS.C27H32FO5PS/c1-5-33-35(3,30)34-15-7-6-14-32-27(29)18-25-19(2)24(23-13-10-21(28)17-26(23)25)16-20-8-11-22(12-9-20)36(4)31;1-5-32-34(3,30)33-15-7-6-14-31-27(29)18-25-19(2)24(23-13-10-21(28)17-26(23)25)16-20-8-11-22(35-4)12-9-20/h8-13,16-17H,5-7,14-15,18H2,1-4H3;8-13,16-17H,5-7,14-15,18H2,1-4H3/b2*24-16-
• InChIKey: ZRFBAPCIWIODLA-IASJWKOCSA-N
• XLogP: 13.95
• TPSA: 140.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.17
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The IUPAC name of 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 162198012) is 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

What is the SMILES notation for 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The canonical SMILES for 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CCOP(C)(=O)OCCCCOC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21.CCOP(C)(=O)OCCCCOC(=O)CC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21.

What is the InChIKey of 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The InChIKey is ZRFBAPCIWIODLA-IASJWKOCSA-N. The full InChI is InChI=1S/C27H32FO6PS.C27H32FO5PS/c1-5-33-35(3,30)34-15-7-6-14-32-27(29)18-25-19(2)24(23-13-10-21(28)17-26(23)25)16-20-8-11-22(12-9-20)36(4)31;1-5-32-34(3,30)33-15-7-6-14-31-27(29)18-25-19(2)24(23-13-10-21(28)17-26(23)25)16-20-8-11-22(35-4)12-9-20/h8-13,16-17H,5-7,14-15,18H2,1-4H3;8-13,16-17H,5-7,14-15,18H2,1-4H3/b2*24-16-.

What are the key properties of 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 1053.17 g/mol, XLogP of 13.95, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate;4-[ethoxy(methyl)phosphoryl]oxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 162198012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).