[2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C31H37FO11P2S — CID 123676309

About [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

[2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 123676309) has the molecular formula C31H37FO11P2S and a molecular weight of 698.64 g/mol. Its IUPAC name is [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

• Compound Name: [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• PubChem CID: 123676309
• Molecular Formula: C31H37FO11P2S
• Molecular Weight: 698.64 g/mol
• Exact Mass: 698.15
• IUPAC Name: [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• SMILES: C#COP(=O)(OCC)OCC(COC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC
• InChI: InChI=1S/C31H37FO11P2S/c1-7-38-44(34,39-8-2)42-21-25(43-45(35,40-9-3)41-10-4)20-37-31(33)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)36/h1,11-18,25H,8-10,19-21H2,2-6H3
• InChIKey: YKUAJXHQSMZSBF-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.64
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The IUPAC name of [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 123676309) is [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

What is the SMILES notation for [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The canonical SMILES for [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is C#COP(=O)(OCC)OCC(COC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21)OP(=O)(OCC)OCC.

What is the InChIKey of [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The InChIKey is YKUAJXHQSMZSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO11P2S/c1-7-38-44(34,39-8-2)42-21-25(43-45(35,40-9-3)41-10-4)20-37-31(33)19-29-22(5)28(27-16-13-24(32)18-30(27)29)17-23-11-14-26(15-12-23)46(6)36/h1,11-18,25H,8-10,19-21H2,2-6H3.

What are the key properties of [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

[2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 698.64 g/mol, XLogP of 7.16, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-diethoxyphosphoryloxy-3-[ethoxy(ethynoxy)phosphoryl]oxypropyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 123676309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).