3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane

C36H42FO2P — CID 89214214

IUPAC3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane
SMILESCCCCCC(CC)(Pc1ccccc1F)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCOC
InChIInChI=1S/C36H42FO2P/c1-4-6-15-22-36(5-2,40-34-21-14-13-20-33(34)37)32-26-30(23-28-16-9-7-10-17-28)25-31(35(32)39-27-38-3)24-29-18-11-8-12-19-29/h7-14,16-21,25-26,40H,4-6,15,22-24,27H2,1-3H3
InChIKeySWSSDNHASRZIPS-UHFFFAOYSA-N
MW556.70 g/mol
LogP9.18
Rot. Bonds15

About 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane

3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane (PubChem CID 89214214) has the molecular formula C36H42FO2P and a molecular weight of 556.70 g/mol. Its IUPAC name is 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane.

Molecular Properties

Compound Name3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane
PubChem CID89214214
Molecular FormulaC36H42FO2P
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane
SMILESCCCCCC(CC)(Pc1ccccc1F)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCOC
InChIInChI=1S/C36H42FO2P/c1-4-6-15-22-36(5-2,40-34-21-14-13-20-33(34)37)32-26-30(23-28-16-9-7-10-17-28)25-31(35(32)39-27-38-3)24-29-18-11-8-12-19-29/h7-14,16-21,25-26,40H,4-6,15,22-24,27H2,1-3H3
InChIKeySWSSDNHASRZIPS-UHFFFAOYSA-N
XLogP9.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]heptan-3-yl-(2-fluorophenyl)phosphane
CID 89214520
2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
CID 89356457
2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane
CID 71040120
2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
CID 89356639
2,4-dibenzyl-6-[3-(2-fluorophenyl)phosphanylhexan-3-yl]phenol
CID 71040025
1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
CID 71191510
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
CID 89356663
2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
CID 89356589
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde
CID 88969276
3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 89356461
2-(3-benzyl-2-phenylmethoxyphenyl)butan-2-yl-(2-fluorophenyl)phosphane
CID 71040119

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane?
The IUPAC name of 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane (CID 89214214) is 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane.
What is the SMILES notation for 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane?
The canonical SMILES for 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane is CCCCCC(CC)(Pc1ccccc1F)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCOC.
What is the InChIKey of 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane?
The InChIKey is SWSSDNHASRZIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FO2P/c1-4-6-15-22-36(5-2,40-34-21-14-13-20-33(34)37)32-26-30(23-28-16-9-7-10-17-28)25-31(35(32)39-27-38-3)24-29-18-11-8-12-19-29/h7-14,16-21,25-26,40H,4-6,15,22-24,27H2,1-3H3.
What are the key properties of 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane?
3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane has a molecular weight of 556.70 g/mol, XLogP of 9.18, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane is sourced from PubChem (CID 89214214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).