[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium

C40H39FO5PSi+ — CID 19106422

About [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium (PubChem CID 19106422) has the molecular formula C40H39FO5PSi+ and a molecular weight of 677.81 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium
• PubChem CID: 19106422
• Molecular Formula: C40H39FO5PSi+
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.23
• IUPAC Name: [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium
• SMILES: Cc1cc2ccccc2c(-c2ccc(F)cc2)c1C#CCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H38FO5PSi/c1-29-26-31-14-11-12-19-37(31)39(30-21-23-32(41)24-22-30)36(29)20-13-25-45-47(44)28-33(27-38(42)43)46-48(40(2,3)4,34-15-7-5-8-16-34)35-17-9-6-10-18-35/h5-12,14-19,21-24,26,33H,25,27-28H2,1-4H3/p+1
• InChIKey: FZBSSJRXLFNJLG-UHFFFAOYSA-O
• XLogP: 8.48
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium?

The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium (CID 19106422) is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium.

What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium?

The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium is Cc1cc2ccccc2c(-c2ccc(F)cc2)c1C#CCO[P+](=O)CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium?

The InChIKey is FZBSSJRXLFNJLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H38FO5PSi/c1-29-26-31-14-11-12-19-37(31)39(30-21-23-32(41)24-22-30)36(29)20-13-25-45-47(44)28-33(27-38(42)43)46-48(40(2,3)4,34-15-7-5-8-16-34)35-17-9-6-10-18-35/h5-12,14-19,21-24,26,33H,25,27-28H2,1-4H3/p+1.

What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium?

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 677.81 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 19106422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).