2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde

C42H45O2P — CID 89356457

IUPAC2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
SMILESCCCCCC(CC)(Pc1ccccc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C42H45O2P/c1-3-5-17-26-42(4-2,45-40-25-16-15-24-37(40)31-43)39-30-36(27-33-18-9-6-10-19-33)29-38(28-34-20-11-7-12-21-34)41(39)44-32-35-22-13-8-14-23-35/h6-16,18-25,29-31,45H,3-5,17,26-28,32H2,1-2H3
InChIKeyUWPGIZOVJDUDLS-UHFFFAOYSA-N
MW612.79 g/mol
LogP10.45
Rot. Bonds16

About 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde

2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde (PubChem CID 89356457) has the molecular formula C42H45O2P and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde.

Molecular Properties

Compound Name2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
PubChem CID89356457
Molecular FormulaC42H45O2P
Molecular Weight612.79 g/mol
Exact Mass612.32
IUPAC Name2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
SMILESCCCCCC(CC)(Pc1ccccc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C42H45O2P/c1-3-5-17-26-42(4-2,45-40-25-16-15-24-37(40)31-43)39-30-36(27-33-18-9-6-10-19-33)29-38(28-34-20-11-7-12-21-34)41(39)44-32-35-22-13-8-14-23-35/h6-16,18-25,29-31,45H,3-5,17,26-28,32H2,1-2H3
InChIKeyUWPGIZOVJDUDLS-UHFFFAOYSA-N
XLogP10.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde?
The IUPAC name of 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde (CID 89356457) is 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde.
What is the SMILES notation for 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde?
The canonical SMILES for 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde is CCCCCC(CC)(Pc1ccccc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde?
The InChIKey is UWPGIZOVJDUDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45O2P/c1-3-5-17-26-42(4-2,45-40-25-16-15-24-37(40)31-43)39-30-36(27-33-18-9-6-10-19-33)29-38(28-34-20-11-7-12-21-34)41(39)44-32-35-22-13-8-14-23-35/h6-16,18-25,29-31,45H,3-5,17,26-28,32H2,1-2H3.
What are the key properties of 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde?
2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde has a molecular weight of 612.79 g/mol, XLogP of 10.45, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde is sourced from PubChem (CID 89356457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).