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

C38H53O2P — CID 71191512

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

1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone (PubChem CID 71191512) has the molecular formula C38H53O2P and a molecular weight of 572.81 g/mol. Its IUPAC name is 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
• PubChem CID: 71191512
• Molecular Formula: C38H53O2P
• Molecular Weight: 572.81 g/mol
• Exact Mass: 572.38
• IUPAC Name: 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
• SMILES: CCCCCC(CC)(Pc1ccc(C)cc1C(C)=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
• InChI: InChI=1S/C38H53O2P/c1-11-13-17-22-38(12-2,41-34-21-20-27(3)23-31(34)28(4)39)33-25-30(36(5,6)7)24-32(37(8,9)10)35(33)40-26-29-18-15-14-16-19-29/h14-16,18-21,23-25,41H,11-13,17,22,26H2,1-10H3
• InChIKey: DWEWZIOSXQBBBC-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.81
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone (CID 71191512) is 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone.

What is the SMILES notation for 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone?

The canonical SMILES for 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone is CCCCCC(CC)(Pc1ccc(C)cc1C(C)=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1.

What is the InChIKey of 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone?

The InChIKey is DWEWZIOSXQBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53O2P/c1-11-13-17-22-38(12-2,41-34-21-20-27(3)23-31(34)28(4)39)33-25-30(36(5,6)7)24-32(37(8,9)10)35(33)40-26-29-18-15-14-16-19-29/h14-16,18-21,23-25,41H,11-13,17,22,26H2,1-10H3.

What are the key properties of 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone?

1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone has a molecular weight of 572.81 g/mol, XLogP of 10.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone is sourced from PubChem (CID 71191512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).