bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium

C38H44F2O5P+ — CID 68960039

About bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium

bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium (PubChem CID 68960039) has the molecular formula C38H44F2O5P+ and a molecular weight of 649.74 g/mol. Its IUPAC name is bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium
• PubChem CID: 68960039
• Molecular Formula: C38H44F2O5P+
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.29
• IUPAC Name: bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium
• SMILES: Cc1cc(OCO[P+](=O)OCOc2cc(C)c(Cc3ccc(F)c(C(C)C)c3)c(C)c2)cc(C)c1Cc1ccc(F)c(C(C)C)c1
• InChI: InChI=1S/C38H44F2O5P/c1-23(2)33-17-29(9-11-37(33)39)19-35-25(5)13-31(14-26(35)6)42-21-44-46(41)45-22-43-32-15-27(7)36(28(8)16-32)20-30-10-12-38(40)34(18-30)24(3)4/h9-18,23-24H,19-22H2,1-8H3/q+1
• InChIKey: WAWZYVLUVBQOAW-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

The IUPAC name of bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium (CID 68960039) is bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium.

What is the SMILES notation for bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

The canonical SMILES for bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium is Cc1cc(OCO[P+](=O)OCOc2cc(C)c(Cc3ccc(F)c(C(C)C)c3)c(C)c2)cc(C)c1Cc1ccc(F)c(C(C)C)c1.

What is the InChIKey of bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

The InChIKey is WAWZYVLUVBQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2O5P/c1-23(2)33-17-29(9-11-37(33)39)19-35-25(5)13-31(14-26(35)6)42-21-44-46(41)45-22-43-32-15-27(7)36(28(8)16-32)20-30-10-12-38(40)34(18-30)24(3)4/h9-18,23-24H,19-22H2,1-8H3/q+1.

What are the key properties of bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium?

bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium has a molecular weight of 649.74 g/mol, XLogP of 10.69, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium is sourced from PubChem (CID 68960039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).