diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate

C28H36FO6PS — CID 77458323

About diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate

diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate (PubChem CID 77458323) has the molecular formula C28H36FO6PS and a molecular weight of 550.63 g/mol. Its IUPAC name is diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate.

Molecular Properties

• Compound Name: diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate
• PubChem CID: 77458323
• Molecular Formula: C28H36FO6PS
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.20
• IUPAC Name: diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate
• SMILES: CCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21
• InChI: InChI=1S/C28H36FO6PS/c1-5-33-36(31,34-6-2)35-16-8-7-15-32-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(37-4)13-10-21/h9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3
• InChIKey: JLUCGTGMHFFFDJ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?

The IUPAC name of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate (CID 77458323) is diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate.

What is the SMILES notation for diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?

The canonical SMILES for diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate is CCOP(=O)(OCC)OCCCCOC(O)CC1=C(C)C(=Cc2ccc(SC)cc2)c2ccc(F)cc21.

What is the InChIKey of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?

The InChIKey is JLUCGTGMHFFFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FO6PS/c1-5-33-36(31,34-6-2)35-16-8-7-15-32-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(37-4)13-10-21/h9-14,17-18,28,30H,5-8,15-16,19H2,1-4H3.

What are the key properties of diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate?

diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate has a molecular weight of 550.63 g/mol, XLogP of 7.58, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate is sourced from PubChem (CID 77458323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).