octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate

C71H122F3O7P — CID 19889117

IUPACoctadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(Oc2c(C(C)(C)C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)OC(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C71H122F3O7P/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-77-63(75)49-47-57-53-59(67(3,4)5)65(60(54-57)68(6,7)8)79-82(81-71(72,73)74)80-66-61(69(9,10)11)55-58(56-62(66)70(12,13)14)48-50-64(76)78-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2/h53-56H,15-52H2,1-14H3
InChIKeyYHYWDLLVQQMJDK-UHFFFAOYSA-N
MW1175.72 g/mol
LogP23.57
Rot. Bonds45

About octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate (PubChem CID 19889117) has the molecular formula C71H122F3O7P and a molecular weight of 1175.72 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate
PubChem CID19889117
Molecular FormulaC71H122F3O7P
Molecular Weight1175.72 g/mol
Exact Mass1174.89
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(Oc2c(C(C)(C)C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)OC(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C71H122F3O7P/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-77-63(75)49-47-57-53-59(67(3,4)5)65(60(54-57)68(6,7)8)79-82(81-71(72,73)74)80-66-61(69(9,10)11)55-58(56-62(66)70(12,13)14)48-50-64(76)78-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2/h53-56H,15-52H2,1-14H3
InChIKeyYHYWDLLVQQMJDK-UHFFFAOYSA-N
XLogP23.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.72
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate (CID 19889117) is octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(Oc2c(C(C)(C)C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)OC(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate?
The InChIKey is YHYWDLLVQQMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H122F3O7P/c1-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51-77-63(75)49-47-57-53-59(67(3,4)5)65(60(54-57)68(6,7)8)79-82(81-71(72,73)74)80-66-61(69(9,10)11)55-58(56-62(66)70(12,13)14)48-50-64(76)78-52-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-2/h53-56H,15-52H2,1-14H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate has a molecular weight of 1175.72 g/mol, XLogP of 23.57, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate is sourced from PubChem (CID 19889117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).