octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate

C49H82FO4P — CID 54542364

About octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate (PubChem CID 54542364) has the molecular formula C49H82FO4P and a molecular weight of 785.16 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate
• PubChem CID: 54542364
• Molecular Formula: C49H82FO4P
• Molecular Weight: 785.16 g/mol
• Exact Mass: 784.59
• IUPAC Name: octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(F)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
• InChI: InChI=1S/C49H82FO4P/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-52-44(51)33-30-38-35-41(48(8,9)10)45(42(36-38)49(11,12)13)54-55(50)53-43-32-31-39(46(2,3)4)37-40(43)47(5,6)7/h31-32,35-37H,14-30,33-34H2,1-13H3
• InChIKey: ZEDBZEJAQHMMQL-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.16
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate?

The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate (CID 54542364) is octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate.

What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate?

The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(F)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.

What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate?

The InChIKey is ZEDBZEJAQHMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82FO4P/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-52-44(51)33-30-38-35-41(48(8,9)10)45(42(36-38)49(11,12)13)54-55(50)53-43-32-31-39(46(2,3)4)37-40(43)47(5,6)7/h31-32,35-37H,14-30,33-34H2,1-13H3.

What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate?

octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate has a molecular weight of 785.16 g/mol, XLogP of 16.27, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 3-[3,5-ditert-butyl-4-[(2,4-ditert-butylphenoxy)-fluorophosphanyl]oxyphenyl]propanoate is sourced from PubChem (CID 54542364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).