1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone

C28H41O2P — CID 71191817

IUPAC1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
SMILESCCCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(C(C)(C)C)cc(C)c1OC
InChIInChI=1S/C28H41O2P/c1-9-11-14-17-28(10-2,31-25-16-13-12-15-23(25)21(4)29)24-19-22(27(5,6)7)18-20(3)26(24)30-8/h12-13,15-16,18-19,31H,9-11,14,17H2,1-8H3
InChIKeyGNPQHTVEASDLBV-UHFFFAOYSA-N
MW440.61 g/mol
LogP7.69
Rot. Bonds10

About 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone

1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone (PubChem CID 71191817) has the molecular formula C28H41O2P and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
PubChem CID71191817
Molecular FormulaC28H41O2P
Molecular Weight440.61 g/mol
Exact Mass440.28
IUPAC Name1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
SMILESCCCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(C(C)(C)C)cc(C)c1OC
InChIInChI=1S/C28H41O2P/c1-9-11-14-17-28(10-2,31-25-16-13-12-15-23(25)21(4)29)24-19-22(27(5,6)7)18-20(3)26(24)30-8/h12-13,15-16,18-19,31H,9-11,14,17H2,1-8H3
InChIKeyGNPQHTVEASDLBV-UHFFFAOYSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone (CID 71191817) is 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone is CCCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(C(C)(C)C)cc(C)c1OC.
What is the InChIKey of 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone?
The InChIKey is GNPQHTVEASDLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41O2P/c1-9-11-14-17-28(10-2,31-25-16-13-12-15-23(25)21(4)29)24-19-22(27(5,6)7)18-20(3)26(24)30-8/h12-13,15-16,18-19,31H,9-11,14,17H2,1-8H3.
What are the key properties of 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone?
1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone has a molecular weight of 440.61 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone is sourced from PubChem (CID 71191817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).