1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone

C33H51O3P — CID 89356463

IUPAC1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
SMILESCCCCCC(CC)(Pc1ccc(C)cc1C(C)=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C33H51O3P/c1-12-14-15-18-33(13-2,37-29-17-16-23(3)19-26(29)24(4)34)28-21-25(31(5,6)7)20-27(32(8,9)10)30(28)36-22-35-11/h16-17,19-21,37H,12-15,18,22H2,1-11H3
InChIKeyMXVJVIUNXYGXSR-UHFFFAOYSA-N
MW526.74 g/mol
LogP8.96
Rot. Bonds12

About 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone

1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone (PubChem CID 89356463) has the molecular formula C33H51O3P and a molecular weight of 526.74 g/mol. Its IUPAC name is 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
PubChem CID89356463
Molecular FormulaC33H51O3P
Molecular Weight526.74 g/mol
Exact Mass526.36
IUPAC Name1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
SMILESCCCCCC(CC)(Pc1ccc(C)cc1C(C)=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC
InChIInChI=1S/C33H51O3P/c1-12-14-15-18-33(13-2,37-29-17-16-23(3)19-26(29)24(4)34)28-21-25(31(5,6)7)20-27(32(8,9)10)30(28)36-22-35-11/h16-17,19-21,37H,12-15,18,22H2,1-11H3
InChIKeyMXVJVIUNXYGXSR-UHFFFAOYSA-N
XLogP8.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone?
The IUPAC name of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone (CID 89356463) is 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone?
The canonical SMILES for 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone is CCCCCC(CC)(Pc1ccc(C)cc1C(C)=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCOC.
What is the InChIKey of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone?
The InChIKey is MXVJVIUNXYGXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51O3P/c1-12-14-15-18-33(13-2,37-29-17-16-23(3)19-26(29)24(4)34)28-21-25(31(5,6)7)20-27(32(8,9)10)30(28)36-22-35-11/h16-17,19-21,37H,12-15,18,22H2,1-11H3.
What are the key properties of 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone?
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone has a molecular weight of 526.74 g/mol, XLogP of 8.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone is sourced from PubChem (CID 89356463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).